1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone

C25H27N5O2 — CID 122346475

IUPAC1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-17-4-10-22(11-5-17)27-23-16-18(2)26-25(28-23)30-14-12-29(13-15-30)24(32)21-8-6-20(7-9-21)19(3)31/h4-11,16H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyNCKHPGHSZGNKMH-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.00
Rot. Bonds5

About 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone

1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone (PubChem CID 122346475) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
PubChem CID122346475
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C25H27N5O2/c1-17-4-10-22(11-5-17)27-23-16-18(2)26-25(28-23)30-14-12-29(13-15-30)24(32)21-8-6-20(7-9-21)19(3)31/h4-11,16H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyNCKHPGHSZGNKMH-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031954
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 122346460
2-methyl-6-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]pyridazin-3-one
CID 122346335
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346390
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635
1,3-benzodioxol-5-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 16809099
1-[4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122332892

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone (CID 122346475) is 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone?
The InChIKey is NCKHPGHSZGNKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-4-10-22(11-5-17)27-23-16-18(2)26-25(28-23)30-14-12-29(13-15-30)24(32)21-8-6-20(7-9-21)19(3)31/h4-11,16H,12-15H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone?
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone has a molecular weight of 429.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 122346475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).