4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C21H20FN5O3 — CID 135786451

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1cc(C2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C21H20FN5O3/c1-3-30-17-11-13(4-9-16(17)28)19-25-20(24-15-7-5-14(22)6-8-15)26-21-23-12(2)10-18(29)27(19)21/h4-11,19,28H,3H2,1-2H3,(H2,23,24,25,26)
InChIKeyMWKZBZDWLOANKB-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.24
Rot. Bonds4

About 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135786451) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135786451
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1cc(C2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C21H20FN5O3/c1-3-30-17-11-13(4-9-16(17)28)19-25-20(24-15-7-5-14(22)6-8-15)26-21-23-12(2)10-18(29)27(19)21/h4-11,19,28H,3H2,1-2H3,(H2,23,24,25,26)
InChIKeyMWKZBZDWLOANKB-UHFFFAOYSA-N
XLogP3.24
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137034842
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
4-(3,4-dimethoxyphenyl)-2-(3,4-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838620
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135577664
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
(4S)-4-(4-hydroxy-3-methoxyphenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800633
4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135682663
(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135786451) is 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1cc(C2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is MWKZBZDWLOANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-3-30-17-11-13(4-9-16(17)28)19-25-20(24-15-7-5-14(22)6-8-15)26-21-23-12(2)10-18(29)27(19)21/h4-11,19,28H,3H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 409.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135786451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).