dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

C25H19N3O8 — CID 4532121

IUPACdimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O8/c1-34-17-9-7-14(8-10-17)18-12-19-20(24(30)35-2)21(25(31)36-3)22(27(19)13-26-18)23(29)15-5-4-6-16(11-15)28(32)33/h4-13H,1-3H3
InChIKeyHBZDHLJNXUYNAB-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.72
Rot. Bonds7

About dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (PubChem CID 4532121) has the molecular formula C25H19N3O8 and a molecular weight of 489.44 g/mol. Its IUPAC name is dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
PubChem CID4532121
Molecular FormulaC25H19N3O8
Molecular Weight489.44 g/mol
Exact Mass489.12
IUPAC Namedimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O8/c1-34-17-9-7-14(8-10-17)18-12-19-20(24(30)35-2)21(25(31)36-3)22(27(19)13-26-18)23(29)15-5-4-6-16(11-15)28(32)33/h4-13H,1-3H3
InChIKeyHBZDHLJNXUYNAB-UHFFFAOYSA-N
XLogP3.72
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
2-(dimethylamino)-1-[7-(3-nitrobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 170895716
ethane;methyl 3-nitrobenzoate
CID 166455377
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (CID 4532121) is dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The InChIKey is HBZDHLJNXUYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O8/c1-34-17-9-7-14(8-10-17)18-12-19-20(24(30)35-2)21(25(31)36-3)22(27(19)13-26-18)23(29)15-5-4-6-16(11-15)28(32)33/h4-13H,1-3H3.
What are the key properties of dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate has a molecular weight of 489.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 4532121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).