1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C21H27N5O2 — CID 109367873

IUPAC1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O2/c1-14(2)17-5-7-18(8-6-17)24-20-13-19(22-15(3)23-20)21(28)26-11-9-25(10-12-26)16(4)27/h5-8,13-14H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyRXUMAWWOUFMIAF-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109367873) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109367873
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1
InChIInChI=1S/C21H27N5O2/c1-14(2)17-5-7-18(8-6-17)24-20-13-19(22-15(3)23-20)21(28)26-11-9-25(10-12-26)16(4)27/h5-8,13-14H,9-12H2,1-4H3,(H,22,23,24)
InChIKeyRXUMAWWOUFMIAF-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367110
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367102
[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367079
[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109372642
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364360
[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367097
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365603
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]methanone
CID 109372936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109367873) is 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RXUMAWWOUFMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)17-5-7-18(8-6-17)24-20-13-19(22-15(3)23-20)21(28)26-11-9-25(10-12-26)16(4)27/h5-8,13-14H,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109367873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).