methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate

C19H18N4O4 — CID 19107365

IUPACmethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(c2cncnc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4/c1-11-16(14-8-20-10-21-9-14)18(17(12(2)22-11)19(24)27-3)13-5-4-6-15(7-13)23(25)26/h4-10,18,22H,1-3H3
InChIKeyKICSVGHWCHWXHH-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.95
Rot. Bonds4

About methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19107365) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID19107365
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(c2cncnc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4/c1-11-16(14-8-20-10-21-9-14)18(17(12(2)22-11)19(24)27-3)13-5-4-6-15(7-13)23(25)26/h4-10,18,22H,1-3H3
InChIKeyKICSVGHWCHWXHH-UHFFFAOYSA-N
XLogP2.95
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 14998955
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998925
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998939
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
methyl 2,6-dimethyl-5-[2-(methylsulfamoyl)acetyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70045214
methyl 7-(4-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864304

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate (CID 19107365) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(c2cncnc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KICSVGHWCHWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11-16(14-8-20-10-21-9-14)18(17(12(2)22-11)19(24)27-3)13-5-4-6-15(7-13)23(25)26/h4-10,18,22H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate?
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19107365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).