N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

C14H16ClN5O2S — CID 23833280

IUPACN-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc(N)cc(N)n2)cc1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-22-10-3-2-8(6-9(10)15)18-13(21)4-5-23-14-19-11(16)7-12(17)20-14/h2-3,6-7H,4-5H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyCLQMHOCJMOVXLA-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.42
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide

N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (PubChem CID 23833280) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
PubChem CID23833280
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc(N)cc(N)n2)cc1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-22-10-3-2-8(6-9(10)15)18-13(21)4-5-23-14-19-11(16)7-12(17)20-14/h2-3,6-7H,4-5H2,1H3,(H,18,21)(H4,16,17,19,20)
InChIKeyCLQMHOCJMOVXLA-UHFFFAOYSA-N
XLogP2.42
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-5-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23861674
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 16567918
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 43022541
N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylanilino)propanamide
CID 109036911
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 18130867
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (CID 23833280) is N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is COc1ccc(NC(=O)CCSc2nc(N)cc(N)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is CLQMHOCJMOVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-22-10-3-2-8(6-9(10)15)18-13(21)4-5-23-14-19-11(16)7-12(17)20-14/h2-3,6-7H,4-5H2,1H3,(H,18,21)(H4,16,17,19,20).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 353.84 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 23833280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).