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

C24H27N3O7 — CID 110847224

IUPACpropan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C24H27N3O7/c1-5-17-20(23(28)34-14(2)3)21(26-24(29)25-17)16-11-18(27(30)31)22(19(12-16)32-4)33-13-15-9-7-6-8-10-15/h6-12,14,21H,5,13H2,1-4H3,(H2,25,26,29)
InChIKeyDORVVJZJDGUFQE-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.15
Rot. Bonds9

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

propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847224) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847224
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Namepropan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C24H27N3O7/c1-5-17-20(23(28)34-14(2)3)21(26-24(29)25-17)16-11-18(27(30)31)22(19(12-16)32-4)33-13-15-9-7-6-8-10-15/h6-12,14,21H,5,13H2,1-4H3,(H2,25,26,29)
InChIKeyDORVVJZJDGUFQE-UHFFFAOYSA-N
XLogP4.15
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.15
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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Launch Full Analysis

Related Compounds

propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
2-methylpropyl 4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847220
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
ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845439
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 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844338
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843
ethyl 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846653
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-ethyl-4-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846336
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847224) is propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DORVVJZJDGUFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-5-17-20(23(28)34-14(2)3)21(26-24(29)25-17)16-11-18(27(30)31)22(19(12-16)32-4)33-13-15-9-7-6-8-10-15/h6-12,14,21H,5,13H2,1-4H3,(H2,25,26,29).
What are the key properties of propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).