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

C21H21N5O — CID 4971622

IUPAC2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccccc1
InChIInChI=1S/C21H21N5O/c1-13-8-7-11-17(15(13)3)23-20-24-19(16-9-5-4-6-10-16)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyBTCNKKAUUNSGNF-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.61
Rot. Bonds2

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

2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 4971622) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID4971622
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccccc1
InChIInChI=1S/C21H21N5O/c1-13-8-7-11-17(15(13)3)23-20-24-19(16-9-5-4-6-10-16)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyBTCNKKAUUNSGNF-UHFFFAOYSA-N
XLogP3.61
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 4971622) is 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=NC2c1ccccc1.
What is the InChIKey of 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is BTCNKKAUUNSGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-13-8-7-11-17(15(13)3)23-20-24-19(16-9-5-4-6-10-16)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 359.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 4971622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).