(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one

C21H21ClN2O2 — CID 2392345

IUPAC(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2c(C)cc(C)cc2C)[C@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)19-18(14(4)23-21(26)24-19)20(25)15-5-7-16(22)8-6-15/h5-10,18-19H,4H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyVYGIRJGQFLANSK-RBUKOAKNSA-N
MW368.86 g/mol
LogP4.63
Rot. Bonds3

About (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one

(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one (PubChem CID 2392345) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one
PubChem CID2392345
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2c(C)cc(C)cc2C)[C@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)19-18(14(4)23-21(26)24-19)20(25)15-5-7-16(22)8-6-15/h5-10,18-19H,4H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyVYGIRJGQFLANSK-RBUKOAKNSA-N
XLogP4.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-4-(3-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
CID 2368097
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2392471
(5R,6R)-5-benzoyl-4-methylidene-6-(3-methylphenyl)-1,3-diazinan-2-one
CID 2369403
(4S,5S)-4-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2430053
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
5-benzoyl-4-(3-fluorophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4093145
4-(4-chlorobenzoyl)-1-ethyl-5,7-dimethyl-3,4-dihydroquinolin-2-one
CID 102443219
(5R,6R)-5-benzoyl-4-methylidene-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2392565
(4R)-5-(4-chlorobenzoyl)-4-(2,4-dimethylphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858259
(4S,5S,6R)-5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1334296
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2911526
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one?
The IUPAC name of (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one (CID 2392345) is (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one?
The canonical SMILES for (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one is C=C1NC(=O)N[C@H](c2c(C)cc(C)cc2C)[C@H]1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one?
The InChIKey is VYGIRJGQFLANSK-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-11-9-12(2)17(13(3)10-11)19-18(14(4)23-21(26)24-19)20(25)15-5-7-16(22)8-6-15/h5-10,18-19H,4H2,1-3H3,(H2,23,24,26)/t18-,19+/m0/s1.
What are the key properties of (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one?
(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one has a molecular weight of 368.86 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).