2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H22N6O2 — CID 135437064

IUPAC2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccccc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIInChI=1S/C25H22N6O2/c1-16-21(24(32)28-19-9-6-14-26-15-19)22(17-7-4-3-5-8-17)31-25(27-16)29-23(30-31)18-10-12-20(33-2)13-11-18/h3-15,22H,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyWSSGIOQCJMPFJO-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437064) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437064
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)C(c2ccccc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIInChI=1S/C25H22N6O2/c1-16-21(24(32)28-19-9-6-14-26-15-19)22(17-7-4-3-5-8-17)31-25(27-16)29-23(30-31)18-10-12-20(33-2)13-11-18/h3-15,22H,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyWSSGIOQCJMPFJO-UHFFFAOYSA-N
XLogP4.28
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437064) is 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(-c2nc3n(n2)C(c2ccccc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WSSGIOQCJMPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-16-21(24(32)28-19-9-6-14-26-15-19)22(17-7-4-3-5-8-17)31-25(27-16)29-23(30-31)18-10-12-20(33-2)13-11-18/h3-15,22H,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).