N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide

C19H21N7O2 — CID 164631936

IUPACN-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CCCN(c2cc(=O)[nH]cn2)C1)c1ccccc1-n1cnnc1
InChIInChI=1S/C19H21N7O2/c27-18-8-17(21-11-22-18)25-7-3-4-14(10-25)9-20-19(28)15-5-1-2-6-16(15)26-12-23-24-13-26/h1-2,5-6,8,11-14H,3-4,7,9-10H2,(H,20,28)(H,21,22,27)/t14-/m1/s1
InChIKeyZSJOPQUDLCAWAK-CQSZACIVSA-N
MW379.42 g/mol
LogP1.00
Rot. Bonds5

About N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide

N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide (PubChem CID 164631936) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide
PubChem CID164631936
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NC[C@H]1CCCN(c2cc(=O)[nH]cn2)C1)c1ccccc1-n1cnnc1
InChIInChI=1S/C19H21N7O2/c27-18-8-17(21-11-22-18)25-7-3-4-14(10-25)9-20-19(28)15-5-1-2-6-16(15)26-12-23-24-13-26/h1-2,5-6,8,11-14H,3-4,7,9-10H2,(H,20,28)(H,21,22,27)/t14-/m1/s1
InChIKeyZSJOPQUDLCAWAK-CQSZACIVSA-N
XLogP1.00
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]pyridine-2-carboxamide
CID 137205321
3-methyl-N-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 137200016
4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989738
4-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 137008019
4-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957515
(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914108
N-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]furan-3-carboxamide
CID 137242292
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid;hydrochloride
CID 139026681
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136958068
2,4-dimethyl-N-[[1-(6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]-1,3-oxazole-5-carboxamide
CID 137200023
1-methyl-2,4-dioxo-N-[(1-pyridin-2-ylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide
CID 90648225
4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957371

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide (CID 164631936) is N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide is O=C(NC[C@H]1CCCN(c2cc(=O)[nH]cn2)C1)c1ccccc1-n1cnnc1.
What is the InChIKey of N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ZSJOPQUDLCAWAK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N7O2/c27-18-8-17(21-11-22-18)25-7-3-4-14(10-25)9-20-19(28)15-5-1-2-6-16(15)26-12-23-24-13-26/h1-2,5-6,8,11-14H,3-4,7,9-10H2,(H,20,28)(H,21,22,27)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide?
N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]methyl]-2-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 164631936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).