N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

C14H15ClN4OS — CID 62269428

IUPACN-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H15ClN4OS/c1-9-4-6-17-14(18-9)21-7-5-13(20)19-10-2-3-11(15)12(16)8-10/h2-4,6,8H,5,7,16H2,1H3,(H,19,20)
InChIKeyVARCWQSCIJACIG-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.14
Rot. Bonds5

About N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 62269428) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID62269428
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)Nc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H15ClN4OS/c1-9-4-6-17-14(18-9)21-7-5-13(20)19-10-2-3-11(15)12(16)8-10/h2-4,6,8H,5,7,16H2,1H3,(H,19,20)
InChIKeyVARCWQSCIJACIG-UHFFFAOYSA-N
XLogP3.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268022
N-(2-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268023
N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268721
3-(4-methylpyrimidin-2-yl)sulfanylpropanehydrazide
CID 63582535
2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23861674
N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617463
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659554
N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 23833280
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (CID 62269428) is N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is Cc1ccnc(SCCC(=O)Nc2ccc(Cl)c(N)c2)n1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is VARCWQSCIJACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-9-4-6-17-14(18-9)21-7-5-13(20)19-10-2-3-11(15)12(16)8-10/h2-4,6,8H,5,7,16H2,1H3,(H,19,20).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 322.82 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 62269428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).