N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide

C23H22N6O3 — CID 53048945

About N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide

N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide (PubChem CID 53048945) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
• PubChem CID: 53048945
• Molecular Formula: C23H22N6O3
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
• SMILES: CCCCc1c(C)nc2nc(N(Cc3ccc(C#N)cc3)C(=O)c3ccco3)[nH]n2c1=O
• InChI: InChI=1S/C23H22N6O3/c1-3-4-6-18-15(2)25-22-26-23(27-29(22)20(18)30)28(21(31)19-7-5-12-32-19)14-17-10-8-16(13-24)9-11-17/h5,7-12H,3-4,6,14H2,1-2H3,(H,25,26,27)
• InChIKey: FZYVBVPMOYIWOA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide?

The IUPAC name of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide (CID 53048945) is N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide?

The canonical SMILES for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide is CCCCc1c(C)nc2nc(N(Cc3ccc(C#N)cc3)C(=O)c3ccco3)[nH]n2c1=O.

What is the InChIKey of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide?

The InChIKey is FZYVBVPMOYIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-3-4-6-18-15(2)25-22-26-23(27-29(22)20(18)30)28(21(31)19-7-5-12-32-19)14-17-10-8-16(13-24)9-11-17/h5,7-12H,3-4,6,14H2,1-2H3,(H,25,26,27).

What are the key properties of N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide?

N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 53048945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).