(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

C14H15N5O5 — CID 7036346

IUPAC(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCN(C)/C=C/C1=C([N+](=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C14H15N5O5/c1-17(2)7-6-11-13(19(23)24)12(16-14(20)15-11)9-4-3-5-10(8-9)18(21)22/h3-8,12H,1-2H3,(H2,15,16,20)/b7-6+/t12-/m0/s1
InChIKeyDUEXZWMRFDSPRW-SYTKJHMZSA-N
MW333.30 g/mol
LogP1.51
Rot. Bonds5

About (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one

(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 7036346) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID7036346
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCN(C)/C=C/C1=C([N+](=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C14H15N5O5/c1-17(2)7-6-11-13(19(23)24)12(16-14(20)15-11)9-4-3-5-10(8-9)18(21)22/h3-8,12H,1-2H3,(H2,15,16,20)/b7-6+/t12-/m0/s1
InChIKeyDUEXZWMRFDSPRW-SYTKJHMZSA-N
XLogP1.51
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one
CID 139230096
[(1R,2R)-2-methylcyclopentyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6981756
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1298755
(4R)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127999
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 7036346) is (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is CN(C)/C=C/C1=C([N+](=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is DUEXZWMRFDSPRW-SYTKJHMZSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-17(2)7-6-11-13(19(23)24)12(16-14(20)15-11)9-4-3-5-10(8-9)18(21)22/h3-8,12H,1-2H3,(H2,15,16,20)/b7-6+/t12-/m0/s1.
What are the key properties of (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 333.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 7036346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).