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

C19H17N5O — CID 135629035

IUPAC2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccccc1)=NC2c1ccccc1
InChIInChI=1S/C19H17N5O/c1-13-12-16(25)24-17(14-8-4-2-5-9-14)22-18(23-19(24)20-13)21-15-10-6-3-7-11-15/h2-12,17H,1H3,(H2,20,21,22,23)
InChIKeyBQSRJWKQNMOFTF-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.99
Rot. Bonds2

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

2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135629035) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135629035
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccccc1)=NC2c1ccccc1
InChIInChI=1S/C19H17N5O/c1-13-12-16(25)24-17(14-8-4-2-5-9-14)22-18(23-19(24)20-13)21-15-10-6-3-7-11-15/h2-12,17H,1H3,(H2,20,21,22,23)
InChIKeyBQSRJWKQNMOFTF-UHFFFAOYSA-N
XLogP2.99
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
2-anilino-8-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786448
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137031317
(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135682663
(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230

Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135629035) is 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1ccccc1)=NC2c1ccccc1.
What is the InChIKey of 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is BQSRJWKQNMOFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-13-12-16(25)24-17(14-8-4-2-5-9-14)22-18(23-19(24)20-13)21-15-10-6-3-7-11-15/h2-12,17H,1H3,(H2,20,21,22,23).
What are the key properties of 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 331.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135629035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).