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

C21H21N5O2 — CID 666993

IUPACN-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1
InChIInChI=1S/C21H21N5O2/c1-14-18(20(27)22-12-15-7-4-3-5-8-15)19(26-21(25-14)23-13-24-26)16-9-6-10-17(11-16)28-2/h3-11,13,19H,12H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyBRPXMAWIGYWFFY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.89
Rot. Bonds5

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

N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 666993) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID666993
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1
InChIInChI=1S/C21H21N5O2/c1-14-18(20(27)22-12-15-7-4-3-5-8-15)19(26-21(25-14)23-13-24-26)16-9-6-10-17(11-16)28-2/h3-11,13,19H,12H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyBRPXMAWIGYWFFY-UHFFFAOYSA-N
XLogP2.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 666993) is N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1.
What is the InChIKey of N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BRPXMAWIGYWFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-18(20(27)22-12-15-7-4-3-5-8-15)19(26-21(25-14)23-13-24-26)16-9-6-10-17(11-16)28-2/h3-11,13,19H,12H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 666993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).