4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C22H22FN5O — CID 135644607

IUPAC4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=NC2c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O/c1-13(2)15-6-10-18(11-7-15)25-21-26-20(16-4-8-17(23)9-5-16)28-19(29)12-14(3)24-22(28)27-21/h4-13,20H,1-3H3,(H2,24,25,26,27)
InChIKeyNDBMBGRNTWHIIS-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.25
Rot. Bonds3

About 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135644607) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135644607
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=NC2c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O/c1-13(2)15-6-10-18(11-7-15)25-21-26-20(16-4-8-17(23)9-5-16)28-19(29)12-14(3)24-22(28)27-21/h4-13,20H,1-3H3,(H2,24,25,26,27)
InChIKeyNDBMBGRNTWHIIS-UHFFFAOYSA-N
XLogP4.25
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137031317
(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786451
(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135577664
2-anilino-8-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786448
4-(3,4-dimethoxyphenyl)-2-(3,4-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838620
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135644607) is 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=NC2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is NDBMBGRNTWHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13(2)15-6-10-18(11-7-15)25-21-26-20(16-4-8-17(23)9-5-16)28-19(29)12-14(3)24-22(28)27-21/h4-13,20H,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 391.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135644607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).