ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29N3O7 — CID 110846566

IUPACethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C25H29N3O7/c1-4-12-34-19-15-20(35-13-5-2)18(28(31)32)14-17(19)23-21(24(29)33-6-3)22(26-25(30)27-23)16-10-8-7-9-11-16/h7-11,14-15,23H,4-6,12-13H2,1-3H3,(H2,26,27,30)
InChIKeyJAZNTHHDVVZZOZ-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.50
Rot. Bonds11

About ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846566) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846566
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nameethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C25H29N3O7/c1-4-12-34-19-15-20(35-13-5-2)18(28(31)32)14-17(19)23-21(24(29)33-6-3)22(26-25(30)27-23)16-10-8-7-9-11-16/h7-11,14-15,23H,4-6,12-13H2,1-3H3,(H2,26,27,30)
InChIKeyJAZNTHHDVVZZOZ-UHFFFAOYSA-N
XLogP4.50
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.50
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 ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846563
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844243
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
methyl 4-(2,4-dihydroxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843302
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907295
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846566) is ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1cc(OCCC)c([N+](=O)[O-])cc1C1NC(=O)NC(c2ccccc2)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JAZNTHHDVVZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-4-12-34-19-15-20(35-13-5-2)18(28(31)32)14-17(19)23-21(24(29)33-6-3)22(26-25(30)27-23)16-10-8-7-9-11-16/h7-11,14-15,23H,4-6,12-13H2,1-3H3,(H2,26,27,30).
What are the key properties of ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).