7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C20H18FN5O — CID 53201578

IUPAC7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3nc(Nc4ccc(F)cc4)cc(C)n3c2=O)cc1
InChIInChI=1S/C20H18FN5O/c1-13-3-5-15(6-4-13)12-25-20(27)26-14(2)11-18(23-19(26)24-25)22-17-9-7-16(21)8-10-17/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyYCWUEERJEPKWHY-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.44
Rot. Bonds4

About 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201578) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201578
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Cn2nc3nc(Nc4ccc(F)cc4)cc(C)n3c2=O)cc1
InChIInChI=1S/C20H18FN5O/c1-13-3-5-15(6-4-13)12-25-20(27)26-14(2)11-18(23-19(26)24-25)22-17-9-7-16(21)8-10-17/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyYCWUEERJEPKWHY-UHFFFAOYSA-N
XLogP3.44
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one with MolForge

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Related Compounds

7-(4-fluoroanilino)-2-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201583
7-(4-fluoroanilino)-5-methyl-2-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201586
7-(4-fluoroanilino)-5-methyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201572
3-[[5-methyl-7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]methyl]benzonitrile
CID 53201568
7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201605
N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201513
2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
CID 53201524
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112872493
6-N-(4-ethylphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877576
4-N,6-N-bis(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877864
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201518
2-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 44895031

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201578) is 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1ccc(Cn2nc3nc(Nc4ccc(F)cc4)cc(C)n3c2=O)cc1.
What is the InChIKey of 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is YCWUEERJEPKWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-13-3-5-15(6-4-13)12-25-20(27)26-14(2)11-18(23-19(26)24-25)22-17-9-7-16(21)8-10-17/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 363.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).