(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

C22H20BrClN4O4 — CID 2242378

IUPAC(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2cc(Cl)c(OCC#N)c(OCC)c2)[C@@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN4O4/c1-3-31-17-11-13(10-16(24)20(17)32-9-8-25)19-18(12(2)26-22(30)28-19)21(29)27-15-6-4-14(23)5-7-15/h4-7,10-11,18-19H,2-3,9H2,1H3,(H,27,29)(H2,26,28,30)/t18-,19+/m1/s1
InChIKeyPCFVNGNQAROFDT-MOPGFXCFSA-N
MW519.78 g/mol
LogP4.53
Rot. Bonds7

About (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2242378) has the molecular formula C22H20BrClN4O4 and a molecular weight of 519.78 g/mol. Its IUPAC name is (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2242378
Molecular FormulaC22H20BrClN4O4
Molecular Weight519.78 g/mol
Exact Mass518.04
IUPAC Name(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@@H](c2cc(Cl)c(OCC#N)c(OCC)c2)[C@@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN4O4/c1-3-31-17-11-13(10-16(24)20(17)32-9-8-25)19-18(12(2)26-22(30)28-19)21(29)27-15-6-4-14(23)5-7-15/h4-7,10-11,18-19H,2-3,9H2,1H3,(H,27,29)(H2,26,28,30)/t18-,19+/m1/s1
InChIKeyPCFVNGNQAROFDT-MOPGFXCFSA-N
XLogP4.53
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2234749
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
2-cyanoethyl (4R,5S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054931
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211
ethyl (4R,5R,6E)-4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-oxo-6-propylidene-1,3-diazinane-5-carboxylate
CID 2217414
2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055150
(4R,5S)-4-[3-(4-chlorophenoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2365905
propan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4138955
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2242378) is (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@@H](c2cc(Cl)c(OCC#N)c(OCC)c2)[C@@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is PCFVNGNQAROFDT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20BrClN4O4/c1-3-31-17-11-13(10-16(24)20(17)32-9-8-25)19-18(12(2)26-22(30)28-19)21(29)27-15-6-4-14(23)5-7-15/h4-7,10-11,18-19H,2-3,9H2,1H3,(H,27,29)(H2,26,28,30)/t18-,19+/m1/s1.
What are the key properties of (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 519.78 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-(4-bromophenyl)-4-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2242378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).