N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide

C18H16ClN5O — CID 112903681

IUPACN-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H16ClN5O/c1-12(25)21-14-5-7-15(8-6-14)23-18-20-10-9-17(24-18)22-16-4-2-3-13(19)11-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyHNZZCZXVZYHCLO-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.58
Rot. Bonds5

About N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 112903681) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID112903681
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC NameN-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H16ClN5O/c1-12(25)21-14-5-7-15(8-6-14)23-18-20-10-9-17(24-18)22-16-4-2-3-13(19)11-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyHNZZCZXVZYHCLO-UHFFFAOYSA-N
XLogP4.58
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4-(3,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905832
N-[3-[[2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112903173
N-[4-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965949
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
CID 112903672
N-[3-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112904405
N-[4-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905840
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
N-[4-[[2-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117094486
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 112903681) is N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is HNZZCZXVZYHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-12(25)21-14-5-7-15(8-6-14)23-18-20-10-9-17(24-18)22-16-4-2-3-13(19)11-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24).
What are the key properties of N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 353.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112903681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).