(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide

C17H21N5O — CID 95826161

IUPAC(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1c1ncccn1
InChIInChI=1S/C17H21N5O/c1-18-16(23)15-13-21(12-14-6-3-2-4-7-14)10-11-22(15)17-19-8-5-9-20-17/h2-9,15H,10-13H2,1H3,(H,18,23)/t15-/m0/s1
InChIKeyROVXWLHJKSVTRE-HNNXBMFYSA-N
MW311.39 g/mol
LogP0.91
Rot. Bonds4

About (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide

(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide (PubChem CID 95826161) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
PubChem CID95826161
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1c1ncccn1
InChIInChI=1S/C17H21N5O/c1-18-16(23)15-13-21(12-14-6-3-2-4-7-14)10-11-22(15)17-19-8-5-9-20-17/h2-9,15H,10-13H2,1H3,(H,18,23)/t15-/m0/s1
InChIKeyROVXWLHJKSVTRE-HNNXBMFYSA-N
XLogP0.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-methyl-1-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 110086108
4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
CID 110076313
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
(2R)-4-benzyl-N-methyl-1-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 129458144
(2S)-N-methyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 124807912
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
4-benzyl-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-2-carboxamide
CID 175657840
(2S)-4-benzyl-1-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide
CID 124990413
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
(2S)-4-benzyl-N-methyl-1-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazine-2-carboxamide
CID 124963276

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide (CID 95826161) is (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1c1ncccn1.
What is the InChIKey of (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide?
The InChIKey is ROVXWLHJKSVTRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-18-16(23)15-13-21(12-14-6-3-2-4-7-14)10-11-22(15)17-19-8-5-9-20-17/h2-9,15H,10-13H2,1H3,(H,18,23)/t15-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide?
(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 95826161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).