2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O7 — CID 110845478

IUPAC2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27N3O7/c1-6-7-29-16-8-13(14(23(26)27)9-15(16)28-5)18-17(12(4)21-20(25)22-18)19(24)30-10-11(2)3/h8-9,11,18H,6-7,10H2,1-5H3,(H2,21,22,25)
InChIKeyOHLBRXCIZMUSDP-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.22
Rot. Bonds9

About 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845478) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845478
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27N3O7/c1-6-7-29-16-8-13(14(23(26)27)9-15(16)28-5)18-17(12(4)21-20(25)22-18)19(24)30-10-11(2)3/h8-9,11,18H,6-7,10H2,1-5H3,(H2,21,22,25)
InChIKeyOHLBRXCIZMUSDP-UHFFFAOYSA-N
XLogP3.22
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.22
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

2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
2-methylpropyl 4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844173
propyl (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071287
propyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071285
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
2-methylpropyl 4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847220
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844338
benzyl 6-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846563
2-methylpropyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843206
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845478) is 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OHLBRXCIZMUSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-6-7-29-16-8-13(14(23(26)27)9-15(16)28-5)18-17(12(4)21-20(25)22-18)19(24)30-10-11(2)3/h8-9,11,18H,6-7,10H2,1-5H3,(H2,21,22,25).
What are the key properties of 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-methoxy-2-nitro-5-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).