2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one

C20H22N6O2 — CID 70711176

IUPAC2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1cccc(-c2ncc(C(=O)N3CCC(c4nncn4C)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)17-21-11-16(19(27)23-17)20(28)26-8-6-14(7-9-26)18-24-22-12-25(18)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23,27)
InChIKeyPHMVFVBPASBZHX-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.89
Rot. Bonds3

About 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one

2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 70711176) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID70711176
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1cccc(-c2ncc(C(=O)N3CCC(c4nncn4C)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)17-21-11-16(19(27)23-17)20(28)26-8-6-14(7-9-26)18-24-22-12-25(18)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23,27)
InChIKeyPHMVFVBPASBZHX-UHFFFAOYSA-N
XLogP1.89
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 70711176) is 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is Cc1cccc(-c2ncc(C(=O)N3CCC(c4nncn4C)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is PHMVFVBPASBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)17-21-11-16(19(27)23-17)20(28)26-8-6-14(7-9-26)18-24-22-12-25(18)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23,27).
What are the key properties of 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 378.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 70711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).