ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate

C18H21BrN4O4 — CID 36861207

IUPACethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C18H21BrN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)16(24)5-6-23-12-20-15-4-3-13(19)11-14(15)17(23)25/h3-4,11-12H,2,5-10H2,1H3
InChIKeyTZQIHJHBEFTVJA-UHFFFAOYSA-N
MW437.29 g/mol
LogP1.85
Rot. Bonds4

About ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 36861207) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
PubChem CID36861207
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Nameethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C18H21BrN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)16(24)5-6-23-12-20-15-4-3-13(19)11-14(15)17(23)25/h3-4,11-12H,2,5-10H2,1H3
InChIKeyTZQIHJHBEFTVJA-UHFFFAOYSA-N
XLogP1.85
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate
CID 97100044
6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31111530
6-bromo-3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]quinazolin-4-one
CID 38378074
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
6-bromo-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]quinazolin-4-one
CID 34442046
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate (CID 36861207) is ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is TZQIHJHBEFTVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)16(24)5-6-23-12-20-15-4-3-13(19)11-14(15)17(23)25/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 437.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36861207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).