N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H18N6O3 — CID 2511811

IUPACN-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)23-15-9-7-14(8-10-15)19(28)24-16-5-3-4-6-17(16)30-2/h3-12H,1-2H3,(H,23,29)(H,24,28)
InChIKeyVPRINRNBLFEGOT-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.95
Rot. Bonds5

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

N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2511811) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2511811
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)23-15-9-7-14(8-10-15)19(28)24-16-5-3-4-6-17(16)30-2/h3-12H,1-2H3,(H,23,29)(H,24,28)
InChIKeyVPRINRNBLFEGOT-UHFFFAOYSA-N
XLogP2.95
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2511811) is N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccccc1NC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VPRINRNBLFEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)23-15-9-7-14(8-10-15)19(28)24-16-5-3-4-6-17(16)30-2/h3-12H,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2511811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).