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

C19H18N6O — CID 135611244

IUPAC(4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)N[C@H]2c1cccnc1
InChIInChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24)/t17-/m1/s1
InChIKeyJTSXGBXGUJXJQG-QGZVFWFLSA-N
MW346.39 g/mol
LogP2.06
Rot. Bonds3

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

(4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135611244) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135611244
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name(4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)N[C@H]2c1cccnc1
InChIInChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24)/t17-/m1/s1
InChIKeyJTSXGBXGUJXJQG-QGZVFWFLSA-N
XLogP2.06
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.06
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)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 135611244) is (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)N[C@H]2c1cccnc1.
What is the InChIKey of (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is JTSXGBXGUJXJQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24)/t17-/m1/s1.
What are the key properties of (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 346.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135611244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).