1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide

C26H26N6O2 — CID 166981642

IUPAC1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O
InChIInChI=1S/C26H26N6O2/c1-18(2)32-16-27-14-22(25(32)34)20-8-10-21(11-9-20)26(12-13-26)29-24(33)23-28-17-31(30-23)15-19-6-4-3-5-7-19/h3-11,14,16-18H,12-13,15H2,1-2H3,(H,29,33)
InChIKeyXAAUWUPFHWKSQO-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.55
Rot. Bonds7

About 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide (PubChem CID 166981642) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
PubChem CID166981642
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O
InChIInChI=1S/C26H26N6O2/c1-18(2)32-16-27-14-22(25(32)34)20-8-10-21(11-9-20)26(12-13-26)29-24(33)23-28-17-31(30-23)15-19-6-4-3-5-7-19/h3-11,14,16-18H,12-13,15H2,1-2H3,(H,29,33)
InChIKeyXAAUWUPFHWKSQO-UHFFFAOYSA-N
XLogP3.55
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide (CID 166981642) is 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide is CC(C)n1cncc(-c2ccc(C3(NC(=O)c4ncn(Cc5ccccc5)n4)CC3)cc2)c1=O.
What is the InChIKey of 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XAAUWUPFHWKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-18(2)32-16-27-14-22(25(32)34)20-8-10-21(11-9-20)26(12-13-26)29-24(33)23-28-17-31(30-23)15-19-6-4-3-5-7-19/h3-11,14,16-18H,12-13,15H2,1-2H3,(H,29,33).
What are the key properties of 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[4-(6-oxo-1-propan-2-ylpyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).