(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C21H17ClN4O3S — CID 136902250

IUPAC(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S/c1-12(19(27)24-14-8-9-17(29-2)16(22)10-14)30-21-25-18(13-6-4-3-5-7-13)15(11-23)20(28)26-21/h3-10,12H,1-2H3,(H,24,27)(H,25,26,28)/t12-/m1/s1
InChIKeyDPGUBPWMFUVNNT-GFCCVEGCSA-N
MW440.91 g/mol
LogP4.09
Rot. Bonds6

About (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 136902250) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID136902250
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H17ClN4O3S/c1-12(19(27)24-14-8-9-17(29-2)16(22)10-14)30-21-25-18(13-6-4-3-5-7-13)15(11-23)20(28)26-21/h3-10,12H,1-2H3,(H,24,27)(H,25,26,28)/t12-/m1/s1
InChIKeyDPGUBPWMFUVNNT-GFCCVEGCSA-N
XLogP4.09
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
methyl 4-[2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate;hydrochloride
CID 163326086
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938011
(2R)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 135552519
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640015
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136902259
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595009
(2S)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135827626
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135537838
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 135827624

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 136902250) is (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Cl.
What is the InChIKey of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is DPGUBPWMFUVNNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-12(19(27)24-14-8-9-17(29-2)16(22)10-14)30-21-25-18(13-6-4-3-5-7-13)15(11-23)20(28)26-21/h3-10,12H,1-2H3,(H,24,27)(H,25,26,28)/t12-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 440.91 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136902250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).