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

C21H21N5O2 — CID 135783534

IUPAC(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc([C@H]2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O2/c1-13-5-4-6-16(11-13)23-20-24-19(15-7-9-17(28-3)10-8-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyWPRGRBYZTRWPGB-IBGZPJMESA-N
MW375.43 g/mol
LogP3.31
Rot. Bonds3

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

(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135783534) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135783534
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc([C@H]2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O2/c1-13-5-4-6-16(11-13)23-20-24-19(15-7-9-17(28-3)10-8-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyWPRGRBYZTRWPGB-IBGZPJMESA-N
XLogP3.31
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
(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
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
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
2-(4-methoxyanilino)-8-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838574
(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137031284
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(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-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768778

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135783534) is (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc([C@H]2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WPRGRBYZTRWPGB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-5-4-6-16(11-13)23-20-24-19(15-7-9-17(28-3)10-8-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 375.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135783534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).