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

C19H17N3O5 — CID 110842869

IUPACmethyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c1-11-8-9-13(10-14(11)22(25)26)17-15(18(23)27-2)16(20-19(24)21-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3,(H2,20,21,24)
InChIKeyWJBQZGKQNFSAFK-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.84
Rot. Bonds4

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

methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842869) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842869
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O5/c1-11-8-9-13(10-14(11)22(25)26)17-15(18(23)27-2)16(20-19(24)21-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3,(H2,20,21,24)
InChIKeyWJBQZGKQNFSAFK-UHFFFAOYSA-N
XLogP2.84
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844243
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842939
methyl 4-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2193421
methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
propan-2-yl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842875

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842869) is methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WJBQZGKQNFSAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11-8-9-13(10-14(11)22(25)26)17-15(18(23)27-2)16(20-19(24)21-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3,(H2,20,21,24).
What are the key properties of methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).