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

C20H18N6O3 — CID 137031284

IUPAC(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(NC2=N[C@@H](c3ccccc3[N+](=O)[O-])n3c(nc(C)cc3=O)N2)c1
InChIInChI=1S/C20H18N6O3/c1-12-6-5-7-14(10-12)22-19-23-18(15-8-3-4-9-16(15)26(28)29)25-17(27)11-13(2)21-20(25)24-19/h3-11,18H,1-2H3,(H2,21,22,23,24)/t18-/m1/s1
InChIKeyZQGSDFJMUYEDNP-GOSISDBHSA-N
MW390.40 g/mol
LogP3.21
Rot. Bonds3

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

(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 137031284) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID137031284
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(NC2=N[C@@H](c3ccccc3[N+](=O)[O-])n3c(nc(C)cc3=O)N2)c1
InChIInChI=1S/C20H18N6O3/c1-12-6-5-7-14(10-12)22-19-23-18(15-8-3-4-9-16(15)26(28)29)25-17(27)11-13(2)21-20(25)24-19/h3-11,18H,1-2H3,(H2,21,22,23,24)/t18-/m1/s1
InChIKeyZQGSDFJMUYEDNP-GOSISDBHSA-N
XLogP3.21
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 137031284) is (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cccc(NC2=N[C@@H](c3ccccc3[N+](=O)[O-])n3c(nc(C)cc3=O)N2)c1.
What is the InChIKey of (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is ZQGSDFJMUYEDNP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-12-6-5-7-14(10-12)22-19-23-18(15-8-3-4-9-16(15)26(28)29)25-17(27)11-13(2)21-20(25)24-19/h3-11,18H,1-2H3,(H2,21,22,23,24)/t18-/m1/s1.
What are the key properties of (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 390.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-methyl-2-(3-methylanilino)-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 137031284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).