methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

C14H15N3O5 — CID 22725211

IUPACmethyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(OC)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-4-6-10(7-5-9)17(19)20/h4-7,12H,1-3H3,(H,15,16)
InChIKeyNDOKJHPOTMHCCE-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 22725211) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID22725211
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(OC)=NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-4-6-10(7-5-9)17(19)20/h4-7,12H,1-3H3,(H,15,16)
InChIKeyNDOKJHPOTMHCCE-UHFFFAOYSA-N
XLogP1.69
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.69
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

methyl 2-methoxy-6-methyl-4-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 10731033
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
1-[2-hydrazinyl-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 170454058
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
[(2S)-1-[benzyl(methyl)amino]propan-2-yl] 2-methoxy-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 14855119
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 22725211) is methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(OC)=NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NDOKJHPOTMHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-4-6-10(7-5-9)17(19)20/h4-7,12H,1-3H3,(H,15,16).
What are the key properties of methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 22725211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).