1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H15ClN4O — CID 112865840

IUPAC1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H15ClN4O/c1-12(24)13-3-2-4-16(9-13)23-18-10-17(20-11-21-18)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyYTLURCYVYKDTQL-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.82
Rot. Bonds5

About 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112865840) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112865840
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H15ClN4O/c1-12(24)13-3-2-4-16(9-13)23-18-10-17(20-11-21-18)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyYTLURCYVYKDTQL-UHFFFAOYSA-N
XLogP4.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866661
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
2-(3-acetylanilino)-N-(4-chlorophenyl)pyridine-4-carboxamide
CID 109177507
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109352397
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
6-(3-acetylanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109358400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112865840) is 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is YTLURCYVYKDTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12(24)13-3-2-4-16(9-13)23-18-10-17(20-11-21-18)22-15-7-5-14(19)6-8-15/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 338.80 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112865840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).