N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide

C25H24N6O2 — CID 166981807

IUPACN-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H](c1ccccc1)n1cnc(C(=O)NC2(c3ccc(-c4cncn(C)c4=O)cc3)CC2)n1
InChIInChI=1S/C25H24N6O2/c1-17(18-6-4-3-5-7-18)31-16-27-22(29-31)23(32)28-25(12-13-25)20-10-8-19(9-11-20)21-14-26-15-30(2)24(21)33/h3-11,14-17H,12-13H2,1-2H3,(H,28,32)/t17-/m1/s1
InChIKeyHAAJATSMDMAYDJ-QGZVFWFLSA-N
MW440.51 g/mol
LogP3.07
Rot. Bonds6

About N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide

N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 166981807) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide
PubChem CID166981807
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide
SMILESC[C@H](c1ccccc1)n1cnc(C(=O)NC2(c3ccc(-c4cncn(C)c4=O)cc3)CC2)n1
InChIInChI=1S/C25H24N6O2/c1-17(18-6-4-3-5-7-18)31-16-27-22(29-31)23(32)28-25(12-13-25)20-10-8-19(9-11-20)21-14-26-15-30(2)24(21)33/h3-11,14-17H,12-13H2,1-2H3,(H,28,32)/t17-/m1/s1
InChIKeyHAAJATSMDMAYDJ-QGZVFWFLSA-N
XLogP3.07
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

US10947226, Example 15
CID 139368111
US10947226, Example 9
CID 139368131
US10947226, Example 19
CID 139368158
US10947226, Example 2
CID 139368171
US10947226, Example 6
CID 139368213
5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 166981644
5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 166981653
1-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-N-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 118707326
US10947226, Example 17
CID 139368074
US10947226, Example 5
CID 139368113
US10947226, Example 1
CID 139368143
US10947226, Example 7
CID 139368156

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide (CID 166981807) is N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide is C[C@H](c1ccccc1)n1cnc(C(=O)NC2(c3ccc(-c4cncn(C)c4=O)cc3)CC2)n1.
What is the InChIKey of N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is HAAJATSMDMAYDJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-17(18-6-4-3-5-7-18)31-16-27-22(29-31)23(32)28-25(12-13-25)20-10-8-19(9-11-20)21-14-26-15-30(2)24(21)33/h3-11,14-17H,12-13H2,1-2H3,(H,28,32)/t17-/m1/s1.
What are the key properties of N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide?
N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-[(1R)-1-phenylethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166981807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).