1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone

C17H22N4O — CID 112908794

IUPAC1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc(NCC(C)C)n2)cc1
InChIInChI=1S/C17H22N4O/c1-11(2)10-18-17-19-12(3)9-16(21-17)20-15-7-5-14(6-8-15)13(4)22/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyIKTAQUKEKSSIEP-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112908794) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112908794
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc(NCC(C)C)n2)cc1
InChIInChI=1S/C17H22N4O/c1-11(2)10-18-17-19-12(3)9-16(21-17)20-15-7-5-14(6-8-15)13(4)22/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyIKTAQUKEKSSIEP-UHFFFAOYSA-N
XLogP3.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112928284
4-N-(4-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908783
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
2-N-(4-fluorophenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908574
1-[4-[[4-(cyclopentylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112909732
N-[4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112908412
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112908794) is 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(C)nc(NCC(C)C)n2)cc1.
What is the InChIKey of 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is IKTAQUKEKSSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(2)10-18-17-19-12(3)9-16(21-17)20-15-7-5-14(6-8-15)13(4)22/h5-9,11H,10H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112908794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).