(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C19H17ClN6O — CID 136869144

IUPAC(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccn1)N[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6O/c1-12-10-16(27)26-17(13-5-7-14(20)8-6-13)24-18(25-19(26)23-12)22-11-15-4-2-3-9-21-15/h2-10,17H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyQHUBTILWVXELMD-QGZVFWFLSA-N
MW380.84 g/mol
LogP2.72
Rot. Bonds3

About (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136869144) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136869144
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccn1)N[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6O/c1-12-10-16(27)26-17(13-5-7-14(20)8-6-13)24-18(25-19(26)23-12)22-11-15-4-2-3-9-21-15/h2-10,17H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyQHUBTILWVXELMD-QGZVFWFLSA-N
XLogP2.72
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 136869144) is (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)N/C(=N\Cc1ccccn1)N[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QHUBTILWVXELMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-12-10-16(27)26-17(13-5-7-14(20)8-6-13)24-18(25-19(26)23-12)22-11-15-4-2-3-9-21-15/h2-10,17H,11H2,1H3,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 380.84 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-8-methyl-2-(pyridin-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136869144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).