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

C21H20ClN5O3 — CID 137034842

IUPAC(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1cc([C@H]2N=C(Nc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C21H20ClN5O3/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)/t19-/m0/s1
InChIKeyUZIJNHOCDQSOTR-IBGZPJMESA-N
MW425.88 g/mol
LogP3.75
Rot. Bonds4

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

(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 137034842) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID137034842
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1cc([C@H]2N=C(Nc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)ccc1O
InChIInChI=1S/C21H20ClN5O3/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)/t19-/m0/s1
InChIKeyUZIJNHOCDQSOTR-IBGZPJMESA-N
XLogP3.75
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-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

Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786451
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035
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
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
2-anilino-8-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786448
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(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
2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644743

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1cc([C@H]2N=C(Nc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)ccc1O.
What is the InChIKey of (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is UZIJNHOCDQSOTR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN5O3/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)/t19-/m0/s1.
What are the key properties of (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 425.88 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-chloroanilino)-4-(3-ethoxy-4-hydroxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 137034842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).