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

C21H21N5O3 — CID 136906230

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

(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136906230) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
• PubChem CID: 136906230
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
• SMILES: COc1ccccc1NC1=N[C@H](c2ccccc2OC)n2c(nc(C)cc2=O)N1
• InChI: InChI=1S/C21H21N5O3/c1-13-12-18(27)26-19(14-8-4-6-10-16(14)28-2)24-20(25-21(26)22-13)23-15-9-5-7-11-17(15)29-3/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1
• InChIKey: RDNXHIJGHKDQAL-IBGZPJMESA-N
• XLogP: 3.01
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?

The IUPAC name of (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136906230) is (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?

The canonical SMILES for (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1NC1=N[C@H](c2ccccc2OC)n2c(nc(C)cc2=O)N1.

What is the InChIKey of (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?

The InChIKey is RDNXHIJGHKDQAL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-12-18(27)26-19(14-8-4-6-10-16(14)28-2)24-20(25-21(26)22-13)23-15-9-5-7-11-17(15)29-3/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1.

What are the key properties of (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?

(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 391.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136906230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).