2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C15H22N6O2 — CID 70769090

IUPAC2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C15H22N6O2/c1-5-21-9-18-20-11(21)6-7-16-12(22)10-8-17-14(15(2,3)4)19-13(10)23/h8-9H,5-7H2,1-4H3,(H,16,22)(H,17,19,23)
InChIKeyJKMDKAHBOUVVHE-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.65
Rot. Bonds5

About 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70769090) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70769090
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCn1cnnc1CCNC(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C15H22N6O2/c1-5-21-9-18-20-11(21)6-7-16-12(22)10-8-17-14(15(2,3)4)19-13(10)23/h8-9H,5-7H2,1-4H3,(H,16,22)(H,17,19,23)
InChIKeyJKMDKAHBOUVVHE-UHFFFAOYSA-N
XLogP0.65
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70769090) is 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is CCn1cnnc1CCNC(=O)c1cnc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is JKMDKAHBOUVVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-5-21-9-18-20-11(21)6-7-16-12(22)10-8-17-14(15(2,3)4)19-13(10)23/h8-9H,5-7H2,1-4H3,(H,16,22)(H,17,19,23).
What are the key properties of 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70769090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).