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

C14H16BrN3O2 — CID 2415741

IUPAC(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)N(C)C
InChIInChI=1S/C14H16BrN3O2/c1-8-11(13(19)18(2)3)12(17-14(20)16-8)9-4-6-10(15)7-5-9/h4-7,11-12H,1H2,2-3H3,(H2,16,17,20)/t11-,12+/m1/s1
InChIKeyMVAIZJLDGHUKEI-NEPJUHHUSA-N
MW338.21 g/mol
LogP2.02
Rot. Bonds2

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

(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2415741) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2415741
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)N(C)C
InChIInChI=1S/C14H16BrN3O2/c1-8-11(13(19)18(2)3)12(17-14(20)16-8)9-4-6-10(15)7-5-9/h4-7,11-12H,1H2,2-3H3,(H2,16,17,20)/t11-,12+/m1/s1
InChIKeyMVAIZJLDGHUKEI-NEPJUHHUSA-N
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2415741) is (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)N(C)C.
What is the InChIKey of (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is MVAIZJLDGHUKEI-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-8-11(13(19)18(2)3)12(17-14(20)16-8)9-4-6-10(15)7-5-9/h4-7,11-12H,1H2,2-3H3,(H2,16,17,20)/t11-,12+/m1/s1.
What are the key properties of (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 338.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2415741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).