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

C21H20FN5O3 — CID 135577664

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(OC)c([C@H]2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C21H20FN5O3/c1-12-10-18(28)27-19(16-11-15(29-2)8-9-17(16)30-3)25-20(26-21(27)23-12)24-14-6-4-13(22)5-7-14/h4-11,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeySWCFFLVYXURXLA-IBGZPJMESA-N
MW409.42 g/mol
LogP3.15
Rot. Bonds4

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

(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135577664) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135577664
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(OC)c([C@H]2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C21H20FN5O3/c1-12-10-18(28)27-19(16-11-15(29-2)8-9-17(16)30-3)25-20(26-21(27)23-12)24-14-6-4-13(22)5-7-14/h4-11,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeySWCFFLVYXURXLA-IBGZPJMESA-N
XLogP3.15
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135577664) is (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(OC)c([C@H]2N=C(Nc3ccc(F)cc3)Nc3nc(C)cc(=O)n32)c1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is SWCFFLVYXURXLA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-10-18(28)27-19(16-11-15(29-2)8-9-17(16)30-3)25-20(26-21(27)23-12)24-14-6-4-13(22)5-7-14/h4-11,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(2,5-dimethoxyphenyl)-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 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135577664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).