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

C21H21N5O5 — CID 136768778

IUPAC(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(NC2=N[C@H](c3ccc(O)c(O)c3)n3c(nc(C)cc3=O)N2)c(OC)c1
InChIInChI=1S/C21H21N5O5/c1-11-8-18(29)26-19(12-4-7-15(27)16(28)9-12)24-20(25-21(26)22-11)23-14-6-5-13(30-2)10-17(14)31-3/h4-10,19,27-28H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyBQISFGXGDZUDTA-IBGZPJMESA-N
MW423.43 g/mol
LogP2.42
Rot. Bonds4

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

(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136768778) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136768778
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(NC2=N[C@H](c3ccc(O)c(O)c3)n3c(nc(C)cc3=O)N2)c(OC)c1
InChIInChI=1S/C21H21N5O5/c1-11-8-18(29)26-19(12-4-7-15(27)16(28)9-12)24-20(25-21(26)22-11)23-14-6-5-13(30-2)10-17(14)31-3/h4-10,19,27-28H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyBQISFGXGDZUDTA-IBGZPJMESA-N
XLogP2.42
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230
(4S)-2-(2-methoxyanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135601553
4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786451
(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
(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
2-(2,3-dimethylanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135584843
2-anilino-8-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786448
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
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)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(NC2=N[C@H](c3ccc(O)c(O)c3)n3c(nc(C)cc3=O)N2)c(OC)c1.
What is the InChIKey of (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is BQISFGXGDZUDTA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O5/c1-11-8-18(29)26-19(12-4-7-15(27)16(28)9-12)24-20(25-21(26)22-11)23-14-6-5-13(30-2)10-17(14)31-3/h4-10,19,27-28H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1.
What are the key properties of (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 423.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136768778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).