(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

C20H21FN4O2 — CID 2138719

IUPAC(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H21FN4O2/c1-12-17(19(26)23-16-7-5-4-6-15(16)21)18(24-20(27)22-12)13-8-10-14(11-9-13)25(2)3/h4-11,17-18H,1H2,2-3H3,(H,23,26)(H2,22,24,27)/t17-,18?/m0/s1
InChIKeyDTEKKZNRLWZCLO-ZENAZSQFSA-N
MW368.41 g/mol
LogP3.01
Rot. Bonds4

About (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide

(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2138719) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2138719
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H21FN4O2/c1-12-17(19(26)23-16-7-5-4-6-15(16)21)18(24-20(27)22-12)13-8-10-14(11-9-13)25(2)3/h4-11,17-18H,1H2,2-3H3,(H,23,26)(H2,22,24,27)/t17-,18?/m0/s1
InChIKeyDTEKKZNRLWZCLO-ZENAZSQFSA-N
XLogP3.01
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-N-(2-fluorophenyl)-4-(4-hydroxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138732
(4S,5R)-4-(4-fluorophenyl)-6-methylidene-N-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2263309
(4R,5S)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2138742
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2196195
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
trans-(1R,2R)-1-N,2-N-bis(2-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 828858
(4R,5S)-4-[4-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2424674
(5R,6S)-N-(2-chlorophenyl)-4-methylidene-2-oxo-6-thiophen-3-yl-1,3-diazinane-5-carboxamide
CID 2423003
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide (CID 2138719) is (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)NC(c2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is DTEKKZNRLWZCLO-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-17(19(26)23-16-7-5-4-6-15(16)21)18(24-20(27)22-12)13-8-10-14(11-9-13)25(2)3/h4-11,17-18H,1H2,2-3H3,(H,23,26)(H2,22,24,27)/t17-,18?/m0/s1.
What are the key properties of (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2138719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).