(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide

C19H18BrN3O2 — CID 2476460

IUPAC(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O2/c1-11-5-3-4-6-15(11)17-16(12(2)21-19(25)23-17)18(24)22-14-9-7-13(20)8-10-14/h3-10,16-17H,2H2,1H3,(H,22,24)(H2,21,23,25)/t16-,17+/m0/s1
InChIKeyBMZKWQBCEVWGJU-DLBZAZTESA-N
MW400.28 g/mol
LogP3.88
Rot. Bonds3

About (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide

(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2476460) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2476460
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O2/c1-11-5-3-4-6-15(11)17-16(12(2)21-19(25)23-17)18(24)22-14-9-7-13(20)8-10-14/h3-10,16-17H,2H2,1H3,(H,22,24)(H2,21,23,25)/t16-,17+/m0/s1
InChIKeyBMZKWQBCEVWGJU-DLBZAZTESA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2476460) is (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is BMZKWQBCEVWGJU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-11-5-3-4-6-15(11)17-16(12(2)21-19(25)23-17)18(24)22-14-9-7-13(20)8-10-14/h3-10,16-17H,2H2,1H3,(H,22,24)(H2,21,23,25)/t16-,17+/m0/s1.
What are the key properties of (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2476460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).