1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C19H19N5O — CID 19148242

IUPAC1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C19H19N5O/c1-12-4-3-5-16(10-12)24-19-17(20)18(21-11-22-19)23-15-8-6-14(7-9-15)13(2)25/h3-11H,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyIMCXHEGITDPUMX-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 19148242) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID19148242
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C19H19N5O/c1-12-4-3-5-16(10-12)24-19-17(20)18(21-11-22-19)23-15-8-6-14(7-9-15)13(2)25/h3-11H,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyIMCXHEGITDPUMX-UHFFFAOYSA-N
XLogP4.06
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22545200
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 19148242) is 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3cccc(C)c3)c2N)cc1.
What is the InChIKey of 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is IMCXHEGITDPUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-12-4-3-5-16(10-12)24-19-17(20)18(21-11-22-19)23-15-8-6-14(7-9-15)13(2)25/h3-11H,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 333.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 19148242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).