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

C23H25N5O4 — CID 135419158

IUPAC7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccc(O)c1
InChIInChI=1S/C23H25N5O4/c1-14-20(22(31)25-17-9-3-4-10-18(17)32-2)21(15-7-5-8-16(30)13-15)28-23(24-14)26-19(27-28)11-6-12-29/h3-5,7-10,13,21,29-30H,6,11-12H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyBHLKATAHDREZNF-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.84
Rot. Bonds7

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

7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419158) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419158
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccc(O)c1
InChIInChI=1S/C23H25N5O4/c1-14-20(22(31)25-17-9-3-4-10-18(17)32-2)21(15-7-5-8-16(30)13-15)28-23(24-14)26-19(27-28)11-6-12-29/h3-5,7-10,13,21,29-30H,6,11-12H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyBHLKATAHDREZNF-UHFFFAOYSA-N
XLogP2.84
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419158) is 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2C1c1cccc(O)c1.
What is the InChIKey of 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BHLKATAHDREZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14-20(22(31)25-17-9-3-4-10-18(17)32-2)21(15-7-5-8-16(30)13-15)28-23(24-14)26-19(27-28)11-6-12-29/h3-5,7-10,13,21,29-30H,6,11-12H2,1-2H3,(H,25,31)(H,24,26,27).
What are the key properties of 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).