6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate

C31H30Cl2N6O6S2 — CID 162061140

IUPAC6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate
SMILESCNc1nc(SC)ncc1C=O.COC(=O)COc1ccc(Cl)cc1.CSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H12ClN3O2S.C9H9ClO3.C7H9N3OS/c1-19-13-9(8-17-15(18-13)22-2)7-12(14(19)20)21-11-5-3-10(16)4-6-11;1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-8-6-5(4-11)3-9-7(10-6)12-2/h3-8H,1-2H3;2-5H,6H2,1H3;3-4H,1-2H3,(H,8,9,10)
InChIKeyYZVYNMZXQVYVPS-UHFFFAOYSA-N
MW717.66 g/mol
LogP6.44
Rot. Bonds9

About 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate

6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate (PubChem CID 162061140) has the molecular formula C31H30Cl2N6O6S2 and a molecular weight of 717.66 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate
PubChem CID162061140
Molecular FormulaC31H30Cl2N6O6S2
Molecular Weight717.66 g/mol
Exact Mass716.10
IUPAC Name6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate
SMILESCNc1nc(SC)ncc1C=O.COC(=O)COc1ccc(Cl)cc1.CSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C15H12ClN3O2S.C9H9ClO3.C7H9N3OS/c1-19-13-9(8-17-15(18-13)22-2)7-12(14(19)20)21-11-5-3-10(16)4-6-11;1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-8-6-5(4-11)3-9-7(10-6)12-2/h3-8H,1-2H3;2-5H,6H2,1H3;3-4H,1-2H3,(H,8,9,10)
InChIKeyYZVYNMZXQVYVPS-UHFFFAOYSA-N
XLogP6.44
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate with MolForge

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Related Compounds

6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626968
acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142161237
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 158804346
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
methyl 7-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 166513371
6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 59681427
[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90374373
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate (CID 162061140) is 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate is CNc1nc(SC)ncc1C=O.COC(=O)COc1ccc(Cl)cc1.CSc1ncc2cc(Oc3ccc(Cl)cc3)c(=O)n(C)c2n1.
What is the InChIKey of 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate?
The InChIKey is YZVYNMZXQVYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S.C9H9ClO3.C7H9N3OS/c1-19-13-9(8-17-15(18-13)22-2)7-12(14(19)20)21-11-5-3-10(16)4-6-11;1-12-9(11)6-13-8-4-2-7(10)3-5-8;1-8-6-5(4-11)3-9-7(10-6)12-2/h3-8H,1-2H3;2-5H,6H2,1H3;3-4H,1-2H3,(H,8,9,10).
What are the key properties of 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate?
6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate has a molecular weight of 717.66 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 162061140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).