2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide

C26H20ClN5O4S — CID 143201750

IUPAC2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cccc(-c2nc(SCc3cccc(NC(=O)c4cc(Cl)nc(OC)c4)c3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C26H20ClN5O4S/c1-35-19-8-4-6-16(10-19)23-20(13-28)25(34)32-26(31-23)37-14-15-5-3-7-18(9-15)29-24(33)17-11-21(27)30-22(12-17)36-2/h3-12H,14H2,1-2H3,(H,29,33)(H,31,32,34)
InChIKeyAPASWXXJPXSQDR-UHFFFAOYSA-N
MW534.00 g/mol
LogP4.92
Rot. Bonds8

About 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide

2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide (PubChem CID 143201750) has the molecular formula C26H20ClN5O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
PubChem CID143201750
Molecular FormulaC26H20ClN5O4S
Molecular Weight534.00 g/mol
Exact Mass533.09
IUPAC Name2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cccc(-c2nc(SCc3cccc(NC(=O)c4cc(Cl)nc(OC)c4)c3)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C26H20ClN5O4S/c1-35-19-8-4-6-16(10-19)23-20(13-28)25(34)32-26(31-23)37-14-15-5-3-7-18(9-15)29-24(33)17-11-21(27)30-22(12-17)36-2/h3-12H,14H2,1-2H3,(H,29,33)(H,31,32,34)
InChIKeyAPASWXXJPXSQDR-UHFFFAOYSA-N
XLogP4.92
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
CID 143201752
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
2-[[4-[amino(methyl)amino]phenyl]methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 143201663
1-[4-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-3-piperidin-4-ylurea
CID 143201687
3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
CID 143201731
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137309495
2-chloro-6-methoxy-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 84580985
3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
CID 176980247
2-chloro-N-(3-methoxyphenyl)-6-(methylamino)pyridine-4-carboxamide
CID 62167485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide (CID 143201750) is 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide is COc1cccc(-c2nc(SCc3cccc(NC(=O)c4cc(Cl)nc(OC)c4)c3)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide?
The InChIKey is APASWXXJPXSQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4S/c1-35-19-8-4-6-16(10-19)23-20(13-28)25(34)32-26(31-23)37-14-15-5-3-7-18(9-15)29-24(33)17-11-21(27)30-22(12-17)36-2/h3-12H,14H2,1-2H3,(H,29,33)(H,31,32,34).
What are the key properties of 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide?
2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide has a molecular weight of 534.00 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide is sourced from PubChem (CID 143201750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).