1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C19H17ClN4O — CID 112904094

IUPAC1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN4O/c1-12-6-7-16(11-17(12)20)23-19-21-9-8-18(24-19)22-15-5-3-4-14(10-15)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyXRTDSIPUGRQGBT-UHFFFAOYSA-N
MW352.83 g/mol
LogP5.13
Rot. Bonds5

About 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112904094) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112904094
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C19H17ClN4O/c1-12-6-7-16(11-17(12)20)23-19-21-9-8-18(24-19)22-15-5-3-4-14(10-15)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyXRTDSIPUGRQGBT-UHFFFAOYSA-N
XLogP5.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.83
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
2-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194766
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112904094) is 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ccnc(Nc3ccc(C)c(Cl)c3)n2)c1.
What is the InChIKey of 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is XRTDSIPUGRQGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-12-6-7-16(11-17(12)20)23-19-21-9-8-18(24-19)22-15-5-3-4-14(10-15)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 352.83 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112904094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).