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

C18H23N3O7 — CID 110844370

IUPACmethyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])c(OC)cc2OC)NC(=O)N1
InChIInChI=1S/C18H23N3O7/c1-5-6-7-11-15(17(22)28-4)16(20-18(23)19-11)10-8-12(21(24)25)14(27-3)9-13(10)26-2/h8-9,16H,5-7H2,1-4H3,(H2,19,20,23)
InChIKeyOJTRXTPNXJXFBK-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.58
Rot. Bonds8

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

methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844370) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844370
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Namemethyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])c(OC)cc2OC)NC(=O)N1
InChIInChI=1S/C18H23N3O7/c1-5-6-7-11-15(17(22)28-4)16(20-18(23)19-11)10-8-12(21(24)25)14(27-3)9-13(10)26-2/h8-9,16H,5-7H2,1-4H3,(H2,19,20,23)
InChIKeyOJTRXTPNXJXFBK-UHFFFAOYSA-N
XLogP2.58
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.58
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'}

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Related Compounds

methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
methyl 6-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843787
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843765
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
methyl 4-(3-nitro-4-propoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844255
methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845533
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
methyl 4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846565
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844370) is methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2cc([N+](=O)[O-])c(OC)cc2OC)NC(=O)N1.
What is the InChIKey of methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OJTRXTPNXJXFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-5-6-7-11-15(17(22)28-4)16(20-18(23)19-11)10-8-12(21(24)25)14(27-3)9-13(10)26-2/h8-9,16H,5-7H2,1-4H3,(H2,19,20,23).
What are the key properties of methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).