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

C21H18N6O3 — CID 2512205

IUPACN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)24-15-5-3-14(4-6-15)19(28)23-16-7-9-17(30-2)10-8-16/h3-12H,1-2H3,(H,23,28)(H,24,29)
InChIKeyMIUHWIWLUSLSBE-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.95
Rot. Bonds5

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

N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2512205) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2512205
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)24-15-5-3-14(4-6-15)19(28)23-16-7-9-17(30-2)10-8-16/h3-12H,1-2H3,(H,23,28)(H,24,29)
InChIKeyMIUHWIWLUSLSBE-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-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2512205) is N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2ccc(NC(=O)c3nc4nccc(C)n4n3)cc2)cc1.
What is the InChIKey of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MIUHWIWLUSLSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-11-12-22-21-25-18(26-27(13)21)20(29)24-15-5-3-14(4-6-15)19(28)23-16-7-9-17(30-2)10-8-16/h3-12H,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[(4-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-[(4-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2512205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).