methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27N3O7 — CID 110847475

IUPACmethyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O7/c1-13(2)20-19(23(28)33-5)21(26-24(29)25-20)16-10-17(27(30)31)22(18(11-16)32-4)34-12-15-9-7-6-8-14(15)3/h6-11,13,21H,12H2,1-5H3,(H2,25,26,29)
InChIKeyVTJZWTFDAGKANA-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.93
Rot. Bonds8

About methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847475) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847475
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Namemethyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O7/c1-13(2)20-19(23(28)33-5)21(26-24(29)25-20)16-10-17(27(30)31)22(18(11-16)32-4)34-12-15-9-7-6-8-14(15)3/h6-11,13,21H,12H2,1-5H3,(H2,25,26,29)
InChIKeyVTJZWTFDAGKANA-UHFFFAOYSA-N
XLogP3.93
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
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'}

Analyze methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846152
2-methylpropyl 4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847220
propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847224
propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845437
propan-2-yl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842875
methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847475) is methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VTJZWTFDAGKANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-13(2)20-19(23(28)33-5)21(26-24(29)25-20)16-10-17(27(30)31)22(18(11-16)32-4)34-12-15-9-7-6-8-14(15)3/h6-11,13,21H,12H2,1-5H3,(H2,25,26,29).
What are the key properties of methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).