methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17N3O7 — CID 110842939

IUPACmethyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O7/c1-28-12-6-3-10(4-7-12)16-15(18(24)29-2)17(21-19(25)20-16)11-5-8-14(23)13(9-11)22(26)27/h3-9,17,23H,1-2H3,(H2,20,21,25)
InChIKeyKBKUCSGHJYPTNX-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842939) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842939
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O7/c1-28-12-6-3-10(4-7-12)16-15(18(24)29-2)17(21-19(25)20-16)11-5-8-14(23)13(9-11)22(26)27/h3-9,17,23H,1-2H3,(H2,20,21,25)
InChIKeyKBKUCSGHJYPTNX-UHFFFAOYSA-N
XLogP2.25
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
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-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-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

ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845437
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774
methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845016
methyl 4-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302
methyl 6-(4-methoxyphenyl)-4-(4-methoxy-3-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843661
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844243
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
methyl 4-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844271
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845853
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842939) is methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KBKUCSGHJYPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-28-12-6-3-10(4-7-12)16-15(18(24)29-2)17(21-19(25)20-16)11-5-8-14(23)13(9-11)22(26)27/h3-9,17,23H,1-2H3,(H2,20,21,25).
What are the key properties of methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 399.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).