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

C20H17ClFN5O — CID 136800551

IUPAC(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccc(Cl)cc1)N[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O/c1-12-10-17(28)27-18(14-4-8-16(22)9-5-14)25-19(26-20(27)24-12)23-11-13-2-6-15(21)7-3-13/h2-10,18H,11H2,1H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyAOULWPKDGPEAAS-SFHVURJKSA-N
MW397.84 g/mol
LogP3.46
Rot. Bonds3

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

(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136800551) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136800551
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccc(Cl)cc1)N[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O/c1-12-10-17(28)27-18(14-4-8-16(22)9-5-14)25-19(26-20(27)24-12)23-11-13-2-6-15(21)7-3-13/h2-10,18H,11H2,1H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyAOULWPKDGPEAAS-SFHVURJKSA-N
XLogP3.46
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (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) is (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-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]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)N/C(=N\Cc1ccc(Cl)cc1)N[C@@H]2c1ccc(F)cc1.
What is the InChIKey of (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is AOULWPKDGPEAAS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-12-10-17(28)27-18(14-4-8-16(22)9-5-14)25-19(26-20(27)24-12)23-11-13-2-6-15(21)7-3-13/h2-10,18H,11H2,1H3,(H2,23,24,25,26)/t18-/m0/s1.
What are the key properties of (4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 397.84 g/mol, XLogP of 3.46, 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]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136800551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).