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

C21H29N3O7 — CID 110846152

IUPACethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1c(OC)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O7/c1-6-8-9-31-19-14(24(27)28)10-13(11-15(19)29-5)18-16(20(25)30-7-2)17(12(3)4)22-21(26)23-18/h10-12,18H,6-9H2,1-5H3,(H2,22,23,26)
InChIKeyCSCYRTNJLQPLPJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.61
Rot. Bonds10

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

ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846152) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846152
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Nameethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOc1c(OC)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O7/c1-6-8-9-31-19-14(24(27)28)10-13(11-15(19)29-5)18-16(20(25)30-7-2)17(12(3)4)22-21(26)23-18/h10-12,18H,6-9H2,1-5H3,(H2,22,23,26)
InChIKeyCSCYRTNJLQPLPJ-UHFFFAOYSA-N
XLogP3.61
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845510
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845439
methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847475
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846152) is ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOc1c(OC)cc(C2NC(=O)NC(C(C)C)=C2C(=O)OCC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CSCYRTNJLQPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-6-8-9-31-19-14(24(27)28)10-13(11-15(19)29-5)18-16(20(25)30-7-2)17(12(3)4)22-21(26)23-18/h10-12,18H,6-9H2,1-5H3,(H2,22,23,26).
What are the key properties of ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).