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

C14H16ClN5O2S — CID 43022541

IUPACN-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc(N)cc(N)n2)cc1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-7(23-14-19-11(16)6-12(17)20-14)13(21)18-8-3-4-10(22-2)9(15)5-8/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20)
InChIKeyAQUIARUDQFFYDV-UHFFFAOYSA-N
MW353.84 g/mol
LogP2.42
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (PubChem CID 43022541) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
PubChem CID43022541
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc(N)cc(N)n2)cc1Cl
InChIInChI=1S/C14H16ClN5O2S/c1-7(23-14-19-11(16)6-12(17)20-14)13(21)18-8-3-4-10(22-2)9(15)5-8/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20)
InChIKeyAQUIARUDQFFYDV-UHFFFAOYSA-N
XLogP2.42
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
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

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936694
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 21000004
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 7743521
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323
N-(3-chloro-4-methoxyphenyl)-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 23833280
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17442471
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide (CID 43022541) is N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is COc1ccc(NC(=O)C(C)Sc2nc(N)cc(N)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is AQUIARUDQFFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-7(23-14-19-11(16)6-12(17)20-14)13(21)18-8-3-4-10(22-2)9(15)5-8/h3-7H,1-2H3,(H,18,21)(H4,16,17,19,20).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide?
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 353.84 g/mol, XLogP of 2.42, 5 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)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 43022541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).