(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C19H19N5O2 — CID 136718427

IUPAC(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@H]2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H19N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1
InChIKeyHPCJLEDTWLGSIA-KRWDZBQOSA-N
MW349.39 g/mol
LogP2.57
Rot. Bonds3

About (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136718427) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136718427
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc([C@H]2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H19N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1
InChIKeyHPCJLEDTWLGSIA-KRWDZBQOSA-N
XLogP2.57
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644755
(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800551
(4R)-8-methyl-2-(2-piperidin-1-ylethylimino)-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136823963
(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 92670368
2-(furan-2-ylmethyldiazenyl)-4-methyl-1H-pyrimidin-6-one
CID 136644785
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CID 135815390
(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135797904
(4S)-4-(furan-2-yl)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 1204980
5-[[2-ethoxy-6-(furan-2-ylmethylimino)-2,5-dihydro-1H-1,3,5-triazin-4-yl]amino]-3H-1,3-benzoxazol-2-one
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4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5053036
2-(4,6-dimethylpyrimidin-2-yl)-5-(furan-2-ylmethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
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2-(7-tert-butyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 136718427) is (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc([C@H]2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is HPCJLEDTWLGSIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1.
What are the key properties of (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 349.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136718427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).