1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone

C17H17N5O2 — CID 4972505

IUPAC1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
SMILESCOc1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)ncn2)cc1
InChIInChI=1S/C17H17N5O2/c1-11-15(12(2)23)9-20-22(11)17-8-16(18-10-19-17)21-13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,18,19,21)
InChIKeyZXYYBOJHTXAQSX-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.93
Rot. Bonds5

About 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone

1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone (PubChem CID 4972505) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
PubChem CID4972505
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
SMILESCOc1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)ncn2)cc1
InChIInChI=1S/C17H17N5O2/c1-11-15(12(2)23)9-20-22(11)17-8-16(18-10-19-17)21-13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,18,19,21)
InChIKeyZXYYBOJHTXAQSX-UHFFFAOYSA-N
XLogP2.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[6-(4-chloroanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone
CID 4899452
1-[1-(6-anilinopyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
CID 15944231
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 7678152
6-(5-amino-3-methylpyrazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
CID 100641017
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
2-(4-methoxyphenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290600
N-(4-methoxyphenyl)-6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-amine
CID 3365524
4-N-(3,5-dimethylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 112865267
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009
4-N-(4-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 53261245
5-methyl-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108744669

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone (CID 4972505) is 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone is COc1ccc(Nc2cc(-n3ncc(C(C)=O)c3C)ncn2)cc1.
What is the InChIKey of 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
The InChIKey is ZXYYBOJHTXAQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11-15(12(2)23)9-20-22(11)17-8-16(18-10-19-17)21-13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,18,19,21).
What are the key properties of 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone?
1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone has a molecular weight of 323.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-methoxyanilino)pyrimidin-4-yl]-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 4972505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).