(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

C13H13ClN4O2S — CID 135817354

IUPAC(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19)/t7-/m1/s1
InChIKeyQIMSQHQBMNMERG-SSDOTTSWSA-N
MW324.79 g/mol
LogP2.12
Rot. Bonds4

About (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide

(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 135817354) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
PubChem CID135817354
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19)/t7-/m1/s1
InChIKeyQIMSQHQBMNMERG-SSDOTTSWSA-N
XLogP2.12
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Guanidine, 1-(p-chlorophenyl)-3-(4-hydroxy-6-methyl-2-pyrimidinyl)-
CID 135408788
N-(2-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431151
N-(4-chlorophenyl)-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)acetamide
CID 1431156
(2Z)-N-(3-chlorophenyl)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139557
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 135408022
N-(2,4-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135416554
N-(4-chlorophenyl)-2-[(4-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135461905
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
S-2-(3-chlorophenylamino)-2-oxoethyl carbamothioate
CID 873501
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
2-(2-Chlorophenyl)imino-5-methyl-1,3-thiazolidin-4-one
CID 135999786
(2Z)-2-[(4-chlorophenyl)imino]-1,3-thiazolidin-4-one
CID 135458732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide (CID 135817354) is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
The InChIKey is QIMSQHQBMNMERG-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide?
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 324.79 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 135817354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).