4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide

C24H26N6O2 — CID 110076313

IUPAC4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C24H26N6O2/c1-25-22(31)21-17-29(16-18-7-3-2-4-8-18)13-14-30(21)23(32)19-9-5-10-20(15-19)28-24-26-11-6-12-27-24/h2-12,15,21H,13-14,16-17H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyHJEFNSKBIPBLPR-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.29
Rot. Bonds6

About 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide

4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide (PubChem CID 110076313) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
PubChem CID110076313
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C24H26N6O2/c1-25-22(31)21-17-29(16-18-7-3-2-4-8-18)13-14-30(21)23(32)19-9-5-10-20(15-19)28-24-26-11-6-12-27-24/h2-12,15,21H,13-14,16-17H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyHJEFNSKBIPBLPR-UHFFFAOYSA-N
XLogP2.29
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-methyl-1-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 110086108
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
CID 95826161
(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 154842430
(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
CID 129458336
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
4-benzyl-N-[2-(dimethylamino)ethyl]-1-(3-methoxybenzoyl)piperazine-2-carboxamide
CID 24730622
(2R)-4-benzyl-N-methyl-1-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 129458144
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide?
The IUPAC name of 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide (CID 110076313) is 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide is CNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide?
The InChIKey is HJEFNSKBIPBLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-25-22(31)21-17-29(16-18-7-3-2-4-8-18)13-14-30(21)23(32)19-9-5-10-20(15-19)28-24-26-11-6-12-27-24/h2-12,15,21H,13-14,16-17H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide?
4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 110076313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).