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

C21H20ClN5O — CID 136815336

IUPAC(4S)-2-[(4-chlorophenyl)methylimino]-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/Cc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H20ClN5O/c1-13-3-7-16(8-4-13)19-25-20(23-12-15-5-9-17(22)10-6-15)26-21-24-14(2)11-18(28)27(19)21/h3-11,19H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyGABAKYXNRDLJOA-IBGZPJMESA-N
MW393.88 g/mol
LogP3.63
Rot. Bonds3

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

(4S)-2-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136815336) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is (4S)-2-[(4-chlorophenyl)methylimino]-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-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136815336
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name(4S)-2-[(4-chlorophenyl)methylimino]-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/Cc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H20ClN5O/c1-13-3-7-16(8-4-13)19-25-20(23-12-15-5-9-17(22)10-6-15)26-21-24-14(2)11-18(28)27(19)21/h3-11,19H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyGABAKYXNRDLJOA-IBGZPJMESA-N
XLogP3.63
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(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
8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 135762306
(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800714
(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)-4-(4-chlorophenyl)-8-methyl-2-piperidin-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135896482
(4R)-4-(4-chlorophenyl)-8-methyl-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136824244
(4S)-2-(4-benzylpiperidin-1-yl)-8-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800544
2-benzylimino-7-methyl-1,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 136908251
(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4-chlorophenyl)methylimino]-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-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 136815336) is (4S)-2-[(4-chlorophenyl)methylimino]-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-[(4-chlorophenyl)methylimino]-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-[(4-chlorophenyl)methylimino]-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/Cc3ccc(Cl)cc3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4S)-2-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is GABAKYXNRDLJOA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-13-3-7-16(8-4-13)19-25-20(23-12-15-5-9-17(22)10-6-15)26-21-24-14(2)11-18(28)27(19)21/h3-11,19H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m0/s1.
What are the key properties of (4S)-2-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 393.88 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-chlorophenyl)methylimino]-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136815336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).