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

C21H21N5O2 — CID 135736159

IUPAC4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1cccc(C2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C21H21N5O2/c1-13-6-4-8-16(10-13)23-20-24-19(15-7-5-9-17(12-15)28-3)26-18(27)11-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyRHCPGGFIINPJKB-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.31
Rot. Bonds3

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

4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135736159) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135736159
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1cccc(C2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C21H21N5O2/c1-13-6-4-8-16(10-13)23-20-24-19(15-7-5-9-17(12-15)28-3)26-18(27)11-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyRHCPGGFIINPJKB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135736159) is 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1cccc(C2N=C(Nc3cccc(C)c3)Nc3nc(C)cc(=O)n32)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is RHCPGGFIINPJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-6-4-8-16(10-13)23-20-24-19(15-7-5-9-17(12-15)28-3)26-18(27)11-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(3-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 4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).