4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane

C29H40ClN11O6S4 — CID 159718409

IUPAC4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CSc1ncc(C=O)c(N)n1.CSc1ncc(CO)c(N)n1
InChIInChI=1S/C8H9ClN2O2S.C8H11N3O2S.C6H9N3OS.C6H7N3OS.CH4/c2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;2*1-11-6-8-2-4(3-10)5(7)9-6;/h4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9);1H4
InChIKeyMZSLKZGDPBCJDO-UHFFFAOYSA-N
MW802.43 g/mol
LogP4.49
Rot. Bonds10

About 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane

4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane (PubChem CID 159718409) has the molecular formula C29H40ClN11O6S4 and a molecular weight of 802.43 g/mol. Its IUPAC name is 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane.

Molecular Properties

Compound Name4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
PubChem CID159718409
Molecular FormulaC29H40ClN11O6S4
Molecular Weight802.43 g/mol
Exact Mass801.17
IUPAC Name4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CSc1ncc(C=O)c(N)n1.CSc1ncc(CO)c(N)n1
InChIInChI=1S/C8H9ClN2O2S.C8H11N3O2S.C6H9N3OS.C6H7N3OS.CH4/c2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;2*1-11-6-8-2-4(3-10)5(7)9-6;/h4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9);1H4
InChIKeyMZSLKZGDPBCJDO-UHFFFAOYSA-N
XLogP4.49
TPSA271.08 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.43
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
CID 142786186
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 78913166
2-bromo-1-(4-fluorophenyl)ethanone;2,6-difluoroaniline;bis(4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde);ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;bis(ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate)
CID 159923662
ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
CID 78908165

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane?
The IUPAC name of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane (CID 159718409) is 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane.
What is the SMILES notation for 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane?
The canonical SMILES for 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane is C.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.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;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane?
The InChIKey is MZSLKZGDPBCJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S.C8H11N3O2S.C6H9N3OS.C6H7N3OS.CH4/c2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;2*1-11-6-8-2-4(3-10)5(7)9-6;/h4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);2,10H,3H2,1H3,(H2,7,8,9);2-3H,1H3,(H2,7,8,9);1H4.
What are the key properties of 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane?
4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde;(4-amino-2-methylsulfanylpyrimidin-5-yl)methanol;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane has a molecular weight of 802.43 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 21 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;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;methane is sourced from PubChem (CID 159718409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).