4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate

C89H100Cl2N26O23S8 — CID 159737511

IUPAC4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1cc2cnc(SC)nc2nc1Cl.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CCOC(=O)c1cnc2nc(C)ncc2c1.CCOC(=O)c1cnc2nc(S(C)(=O)=O)ncc2c1.CCOC(=O)c1cnc2nc(SC)ncc2c1.COC(=O)c1cc2cnc(SC)nc2[nH]c1=O.CSc1ncc(C=O)c(N)n1.CSc1ncc(CO)c(N)n1
InChIInChI=1S/C11H10ClN3O2S.C11H11N3O4S.C11H11N3O2S.C11H11N3O2.C10H9N3O3S.C8H9ClN2O2S.C8H11N3O2S.C7H12O4.C6H9N3OS.C6H7N3OS/c1-3-17-10(16)7-4-6-5-13-11(18-2)15-9(6)14-8(7)12;1-3-18-10(15)8-4-7-5-13-11(19(2,16)17)14-9(7)12-6-8;1-3-16-10(15)8-4-7-5-13-11(17-2)14-9(7)12-6-8;1-3-16-11(15)9-4-8-5-12-7(2)14-10(8)13-6-9;1-16-9(15)6-3-5-4-11-10(17-2)13-7(5)12-8(6)14;2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-10-6(8)5-7(9)11-4-2;2*1-11-6-8-2-4(3-10)5(7)9-6/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,1-2H3,(H,11,12,13,14);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);3-5H2,1-2H3;2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9)
InChIKeyNCAGWINSJMDMMM-UHFFFAOYSA-N
MW2229.38 g/mol
LogP11.80
Rot. Bonds27

About 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate

4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 159737511) has the molecular formula C89H100Cl2N26O23S8 and a molecular weight of 2229.38 g/mol. Its IUPAC name is 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID159737511
Molecular FormulaC89H100Cl2N26O23S8
Molecular Weight2229.38 g/mol
Exact Mass2226.46
IUPAC Name4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1cc2cnc(SC)nc2nc1Cl.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CCOC(=O)c1cnc2nc(C)ncc2c1.CCOC(=O)c1cnc2nc(S(C)(=O)=O)ncc2c1.CCOC(=O)c1cnc2nc(SC)ncc2c1.COC(=O)c1cc2cnc(SC)nc2[nH]c1=O.CSc1ncc(C=O)c(N)n1.CSc1ncc(CO)c(N)n1
InChIInChI=1S/C11H10ClN3O2S.C11H11N3O4S.C11H11N3O2S.C11H11N3O2.C10H9N3O3S.C8H9ClN2O2S.C8H11N3O2S.C7H12O4.C6H9N3OS.C6H7N3OS/c1-3-17-10(16)7-4-6-5-13-11(18-2)15-9(6)14-8(7)12;1-3-18-10(15)8-4-7-5-13-11(19(2,16)17)14-9(7)12-6-8;1-3-16-10(15)8-4-7-5-13-11(17-2)14-9(7)12-6-8;1-3-16-11(15)9-4-8-5-12-7(2)14-10(8)13-6-9;1-16-9(15)6-3-5-4-11-10(17-2)13-7(5)12-8(6)14;2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-10-6(8)5-7(9)11-4-2;2*1-11-6-8-2-4(3-10)5(7)9-6/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,1-2H3,(H,11,12,13,14);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);3-5H2,1-2H3;2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9)
InChIKeyNCAGWINSJMDMMM-UHFFFAOYSA-N
XLogP11.80
TPSA702.64 Ų
H-Bond Donors5
H-Bond Acceptors55
Rotatable Bonds27
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.38
LogP ≤ 511.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 159737511) is 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)CC(=O)OCC.CCOC(=O)c1cc2cnc(SC)nc2nc1Cl.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CCOC(=O)c1cnc2nc(C)ncc2c1.CCOC(=O)c1cnc2nc(S(C)(=O)=O)ncc2c1.CCOC(=O)c1cnc2nc(SC)ncc2c1.COC(=O)c1cc2cnc(SC)nc2[nH]c1=O.CSc1ncc(C=O)c(N)n1.CSc1ncc(CO)c(N)n1.
What is the InChIKey of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NCAGWINSJMDMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S.C11H11N3O4S.C11H11N3O2S.C11H11N3O2.C10H9N3O3S.C8H9ClN2O2S.C8H11N3O2S.C7H12O4.C6H9N3OS.C6H7N3OS/c1-3-17-10(16)7-4-6-5-13-11(18-2)15-9(6)14-8(7)12;1-3-18-10(15)8-4-7-5-13-11(19(2,16)17)14-9(7)12-6-8;1-3-16-10(15)8-4-7-5-13-11(17-2)14-9(7)12-6-8;1-3-16-11(15)9-4-8-5-12-7(2)14-10(8)13-6-9;1-16-9(15)6-3-5-4-11-10(17-2)13-7(5)12-8(6)14;2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;1-3-10-6(8)5-7(9)11-4-2;2*1-11-6-8-2-4(3-10)5(7)9-6/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,1-2H3,(H,11,12,13,14);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);3-5H2,1-2H3;2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9).
What are the key properties of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate?
4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 2229.38 g/mol, XLogP of 11.80, 27 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;diethyl propanedioate;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfanylpyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 2-methylsulfonylpyrido[2,3-d]pyrimidine-6-carboxylate;methyl 2-methylsulfanyl-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 159737511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).