2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H13FN6O4 — CID 59462864

IUPAC2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(C(N)=O)nc3n2)ccc1F
InChIInChI=1S/C16H13FN6O4/c1-7-4-8(2-3-9(7)17)6-19-14(25)10-5-11(15(26)27)23-16(20-10)21-13(22-23)12(18)24/h2-5H,6H2,1H3,(H2,18,24)(H,19,25)(H,26,27)
InChIKeyPWRMSLPQWDJTLY-UHFFFAOYSA-N
MW372.32 g/mol
LogP0.30
Rot. Bonds5

About 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 59462864) has the molecular formula C16H13FN6O4 and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID59462864
Molecular FormulaC16H13FN6O4
Molecular Weight372.32 g/mol
Exact Mass372.10
IUPAC Name2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3nc(C(N)=O)nc3n2)ccc1F
InChIInChI=1S/C16H13FN6O4/c1-7-4-8(2-3-9(7)17)6-19-14(25)10-5-11(15(26)27)23-16(20-10)21-13(22-23)12(18)24/h2-5H,6H2,1H3,(H2,18,24)(H,19,25)(H,26,27)
InChIKeyPWRMSLPQWDJTLY-UHFFFAOYSA-N
XLogP0.30
TPSA152.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 59462864) is 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)n3nc(C(N)=O)nc3n2)ccc1F.
What is the InChIKey of 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is PWRMSLPQWDJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O4/c1-7-4-8(2-3-9(7)17)6-19-14(25)10-5-11(15(26)27)23-16(20-10)21-13(22-23)12(18)24/h2-5H,6H2,1H3,(H2,18,24)(H,19,25)(H,26,27).
What are the key properties of 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 372.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59462864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).