N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

C18H20N6O2 — CID 157012495

IUPACN-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)nc(=O)[nH]1
InChIInChI=1S/C18H20N6O2/c1-11(2)8-13-10-14(20-18(26)19-13)16(25)22-17-21-15(23-24-17)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,26)(H2,21,22,23,24,25)
InChIKeyCQAACJBKQWYPAA-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.93
Rot. Bonds6

About N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide

N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 157012495) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
PubChem CID157012495
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)Cc1cc(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)nc(=O)[nH]1
InChIInChI=1S/C18H20N6O2/c1-11(2)8-13-10-14(20-18(26)19-13)16(25)22-17-21-15(23-24-17)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,26)(H2,21,22,23,24,25)
InChIKeyCQAACJBKQWYPAA-UHFFFAOYSA-N
XLogP1.93
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide (CID 157012495) is N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is CC(C)Cc1cc(C(=O)Nc2n[nH]c(Cc3ccccc3)n2)nc(=O)[nH]1.
What is the InChIKey of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is CQAACJBKQWYPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11(2)8-13-10-14(20-18(26)19-13)16(25)22-17-21-15(23-24-17)9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,26)(H2,21,22,23,24,25).
What are the key properties of N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide?
N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1H-1,2,4-triazol-3-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 157012495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).