propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21N3O7 — CID 110843794

IUPACpropan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([N+](=O)[O-])c(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc1O
InChIInChI=1S/C21H21N3O7/c1-11(2)31-20(26)17-18(12-7-5-4-6-8-12)22-21(27)23-19(17)13-9-15(25)16(30-3)10-14(13)24(28)29/h4-11,19,25H,1-3H3,(H2,22,23,27)
InChIKeyTVBPGZSXHRJAEQ-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.03
Rot. Bonds6

About propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843794) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843794
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namepropan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc([N+](=O)[O-])c(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc1O
InChIInChI=1S/C21H21N3O7/c1-11(2)31-20(26)17-18(12-7-5-4-6-8-12)22-21(27)23-19(17)13-9-15(25)16(30-3)10-14(13)24(28)29/h4-11,19,25H,1-3H3,(H2,22,23,27)
InChIKeyTVBPGZSXHRJAEQ-UHFFFAOYSA-N
XLogP3.03
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.03
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'}

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Launch Full Analysis

Related Compounds

methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844338
methyl 4-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302
propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
propan-2-yl 4-(3,5-dimethoxy-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844730
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
propan-2-yl 4-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842627
propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840
methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843794) is propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc([N+](=O)[O-])c(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc1O.
What is the InChIKey of propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TVBPGZSXHRJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-11(2)31-20(26)17-18(12-7-5-4-6-8-12)22-21(27)23-19(17)13-9-15(25)16(30-3)10-14(13)24(28)29/h4-11,19,25H,1-3H3,(H2,22,23,27).
What are the key properties of propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-hydroxy-4-methoxy-2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).