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

C23H25N5O3 — CID 3243977

IUPAC2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H25N5O3/c1-15-20(22(30)25-17-7-4-3-5-8-17)21(16-10-12-18(31-2)13-11-16)28-23(24-15)26-19(27-28)9-6-14-29/h3-5,7-8,10-13,21,29H,6,9,14H2,1-2H3,(H,25,30)(H,24,26,27)
InChIKeyOBAFGHPNKQGMRQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.14
Rot. Bonds7

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

2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3243977) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3243977
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H25N5O3/c1-15-20(22(30)25-17-7-4-3-5-8-17)21(16-10-12-18(31-2)13-11-16)28-23(24-15)26-19(27-28)9-6-14-29/h3-5,7-8,10-13,21,29H,6,9,14H2,1-2H3,(H,25,30)(H,24,26,27)
InChIKeyOBAFGHPNKQGMRQ-UHFFFAOYSA-N
XLogP3.14
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3243977) is 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OBAFGHPNKQGMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-20(22(30)25-17-7-4-3-5-8-17)21(16-10-12-18(31-2)13-11-16)28-23(24-15)26-19(27-28)9-6-14-29/h3-5,7-8,10-13,21,29H,6,9,14H2,1-2H3,(H,25,30)(H,24,26,27).
What are the key properties of 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-7-(4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).