2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H16ClFN6O — CID 53207976

IUPAC2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccccc2F)nc2nc(NCc3ccccc3Cl)[nH]n12
InChIInChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
InChIKeyWBXJTDUOPQEFCN-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.43
Rot. Bonds6

About 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53207976) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53207976
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccccc2F)nc2nc(NCc3ccccc3Cl)[nH]n12
InChIInChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
InChIKeyWBXJTDUOPQEFCN-UHFFFAOYSA-N
XLogP3.43
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53207976) is 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNc2ccccc2F)nc2nc(NCc3ccccc3Cl)[nH]n12.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WBXJTDUOPQEFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 398.83 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53207976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).