dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

C19H15BrN2O5 — CID 15482593

IUPACdimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(C)ncn2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O5/c1-10-8-13-14(18(24)26-2)15(19(25)27-3)16(22(13)9-21-10)17(23)11-4-6-12(20)7-5-11/h4-9H,1-3H3
InChIKeyVSIHBXDZILZKGS-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.21
Rot. Bonds4

About dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (PubChem CID 15482593) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
PubChem CID15482593
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Namedimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(C)ncn2c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O5/c1-10-8-13-14(18(24)26-2)15(19(25)27-3)16(22(13)9-21-10)17(23)11-4-6-12(20)7-5-11/h4-9H,1-3H3
InChIKeyVSIHBXDZILZKGS-UHFFFAOYSA-N
XLogP3.21
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4188652
dimethyl 3-(4-bromobenzoyl)-7,8,9,10-tetrahydropyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 122233768
dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate
CID 11203166
dimethyl 3-(3,4-dimethoxybenzoyl)-7-(dimethylamino)indolizine-1,2-dicarboxylate
CID 118723974
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
CID 170341547
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4532121
dimethyl 1-(4-fluorobenzoyl)-5-methylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 983216
diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 51056543
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533
dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 3462018

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (CID 15482593) is dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is COC(=O)c1c(C(=O)OC)c2cc(C)ncn2c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The InChIKey is VSIHBXDZILZKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-10-8-13-14(18(24)26-2)15(19(25)27-3)16(22(13)9-21-10)17(23)11-4-6-12(20)7-5-11/h4-9H,1-3H3.
What are the key properties of dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate has a molecular weight of 431.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 15482593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).