5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18ClFN6O — CID 53208041

IUPAC5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1NCc1cc(=O)n2[nH]c(NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H18ClFN6O/c1-12-16(21)3-2-4-17(12)23-11-15-9-18(29)28-20(25-15)26-19(27-28)24-10-13-5-7-14(22)8-6-13/h2-9,23H,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyMLVDNZUXCCDFDI-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.74
Rot. Bonds6

About 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208041) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53208041
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(Cl)cccc1NCc1cc(=O)n2[nH]c(NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H18ClFN6O/c1-12-16(21)3-2-4-17(12)23-11-15-9-18(29)28-20(25-15)26-19(27-28)24-10-13-5-7-14(22)8-6-13/h2-9,23H,10-11H2,1H3,(H2,24,25,26,27)
InChIKeyMLVDNZUXCCDFDI-UHFFFAOYSA-N
XLogP3.74
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208041) is 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1c(Cl)cccc1NCc1cc(=O)n2[nH]c(NCc3ccc(F)cc3)nc2n1.
What is the InChIKey of 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MLVDNZUXCCDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-12-16(21)3-2-4-17(12)23-11-15-9-18(29)28-20(25-15)26-19(27-28)24-10-13-5-7-14(22)8-6-13/h2-9,23H,10-11H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 412.86 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).