ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H18BrN3O4 — CID 41405073

IUPACethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c1C
InChIInChI=1S/C19H18BrN3O4/c1-4-27-19(26)17-10(2)16(11(3)22-17)15(24)8-23-9-21-14-6-5-12(20)7-13(14)18(23)25/h5-7,9,22H,4,8H2,1-3H3
InChIKeyZRTZWRKWIRVDHQ-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41405073) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID41405073
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Nameethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c1C
InChIInChI=1S/C19H18BrN3O4/c1-4-27-19(26)17-10(2)16(11(3)22-17)15(24)8-23-9-21-14-6-5-12(20)7-13(14)18(23)25/h5-7,9,22H,4,8H2,1-3H3
InChIKeyZRTZWRKWIRVDHQ-UHFFFAOYSA-N
XLogP3.16
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46484191
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]benzoate
CID 24562574
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
6-bromo-3-[2-(2-fluorophenyl)-2-oxoethyl]quinazolin-4-one
CID 7488169
6-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 3290687
6-bromo-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]quinazolin-4-one
CID 38834090
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
CID 155622567
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyethyl)acetamide
CID 7886604
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41405073) is ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c1C.
What is the InChIKey of ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZRTZWRKWIRVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-4-27-19(26)17-10(2)16(11(3)22-17)15(24)8-23-9-21-14-6-5-12(20)7-13(14)18(23)25/h5-7,9,22H,4,8H2,1-3H3.
What are the key properties of ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41405073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).