1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone

C27H25ClN4O2 — CID 143694729

IUPAC1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
SMILESCOc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C)n1
InChIInChI=1S/C27H25ClN4O2/c1-16-7-5-6-8-23(16)30-26-22(28)15-29-27(32-26)31-24-13-17(2)21(14-25(24)34-4)20-11-9-19(10-12-20)18(3)33/h5-15H,1-4H3,(H2,29,30,31,32)
InChIKeyVXNZCYWXKADBNN-UHFFFAOYSA-N
MW472.98 g/mol
LogP7.11
Rot. Bonds7

About 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone

1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone (PubChem CID 143694729) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
PubChem CID143694729
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
SMILESCOc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C)n1
InChIInChI=1S/C27H25ClN4O2/c1-16-7-5-6-8-23(16)30-26-22(28)15-29-27(32-26)31-24-13-17(2)21(14-25(24)34-4)20-11-9-19(10-12-20)18(3)33/h5-15H,1-4H3,(H2,29,30,31,32)
InChIKeyVXNZCYWXKADBNN-UHFFFAOYSA-N
XLogP7.11
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
methyl 4-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(methylcarbamoyl)phenyl]anilino]pyrimidin-4-yl]amino]-1-methylpyrrole-2-carboxylate
CID 25265404
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)but-1-enyl]phenyl]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 143775037
N-[4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]propanamide
CID 25160284
2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 25265411
2-(4-chloro-2-methoxy-5-methylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265367
4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25254124
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone (CID 143694729) is 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone is COc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2C)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone?
The InChIKey is VXNZCYWXKADBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-16-7-5-6-8-23(16)30-26-22(28)15-29-27(32-26)31-24-13-17(2)21(14-25(24)34-4)20-11-9-19(10-12-20)18(3)33/h5-15H,1-4H3,(H2,29,30,31,32).
What are the key properties of 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone?
1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone has a molecular weight of 472.98 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone is sourced from PubChem (CID 143694729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).