1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

C18H21N5O2 — CID 109254658

IUPAC1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C)cc3)nc2)CC1
InChIInChI=1S/C18H21N5O2/c1-13-3-5-16(6-4-13)21-18-19-11-15(12-20-18)17(25)23-9-7-22(8-10-23)14(2)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyYMENGXMEVLXQHM-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.83
Rot. Bonds3

About 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254658) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254658
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C)cc3)nc2)CC1
InChIInChI=1S/C18H21N5O2/c1-13-3-5-16(6-4-13)21-18-19-11-15(12-20-18)17(25)23-9-7-22(8-10-23)14(2)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyYMENGXMEVLXQHM-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
N-[4-[[5-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109254112
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254686
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254658) is 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(C)cc3)nc2)CC1.
What is the InChIKey of 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is YMENGXMEVLXQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-3-5-16(6-4-13)21-18-19-11-15(12-20-18)17(25)23-9-7-22(8-10-23)14(2)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 339.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).