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

C21H29N3O7 — CID 110845508

IUPACpropan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C21H29N3O7/c1-7-29-15-10-13(9-14(24(27)28)19(15)30-8-2)18-16(20(25)31-12(5)6)17(11(3)4)22-21(26)23-18/h9-12,18H,7-8H2,1-6H3,(H2,22,23,26)
InChIKeyUTXDZSBNEZRJRK-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.61
Rot. Bonds9

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

propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845508) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845508
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Namepropan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C21H29N3O7/c1-7-29-15-10-13(9-14(24(27)28)19(15)30-8-2)18-16(20(25)31-12(5)6)17(11(3)4)22-21(26)23-18/h9-12,18H,7-8H2,1-6H3,(H2,22,23,26)
InChIKeyUTXDZSBNEZRJRK-UHFFFAOYSA-N
XLogP3.61
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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': '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
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
CID 6980930
ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846152
propan-2-yl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842875
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
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-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125
propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847224
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 propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845508) is propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C(C)C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UTXDZSBNEZRJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-7-29-15-10-13(9-14(24(27)28)19(15)30-8-2)18-16(20(25)31-12(5)6)17(11(3)4)22-21(26)23-18/h9-12,18H,7-8H2,1-6H3,(H2,22,23,26).
What are the key properties of propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3,4-diethoxy-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, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).