(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C20H26N6O — CID 136823972

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

(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136823972) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
• PubChem CID: 136823972
• Molecular Formula: C20H26N6O
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.22
• IUPAC Name: (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
• SMILES: Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccc(N(C)C)cc1
• InChI: InChI=1S/C20H26N6O/c1-14-13-17(27)26-18(15-7-9-16(10-8-15)24(2)3)22-19(23-20(26)21-14)25-11-5-4-6-12-25/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,21,22,23)/t18-/m0/s1
• InChIKey: XYAFPPQWMUZFRE-SFHVURJKSA-N
• XLogP: 2.43
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 136823972) is (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

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

The canonical SMILES for (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccc(N(C)C)cc1.

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

The InChIKey is XYAFPPQWMUZFRE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N6O/c1-14-13-17(27)26-18(15-7-9-16(10-8-15)24(2)3)22-19(23-20(26)21-14)25-11-5-4-6-12-25/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,21,22,23)/t18-/m0/s1.

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

(4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 366.47 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-(dimethylamino)phenyl]-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136823972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).