2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

C13H13ClN4O2S — CID 135401487

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyVSMMUFQWUKGEOS-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.12
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 135401487) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID135401487
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyVSMMUFQWUKGEOS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (CID 135401487) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is VSMMUFQWUKGEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-7(21-13-17-10(15)6-11(19)18-13)12(20)16-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,16,20)(H3,15,17,18,19).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-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 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 135401487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).