methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate

C14H12BrN3O3 — CID 168695059

IUPACmethyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3ccc(Br)cc23)C1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)8-4-12(19)18(6-8)13-10-5-9(15)2-3-11(10)16-7-17-13/h2-3,5,7-8H,4,6H2,1H3
InChIKeyKDRRESMWRSZZCH-UHFFFAOYSA-N
MW350.17 g/mol
LogP1.92
Rot. Bonds2

About methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695059) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695059
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Namemethyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3ccc(Br)cc23)C1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)8-4-12(19)18(6-8)13-10-5-9(15)2-3-11(10)16-7-17-13/h2-3,5,7-8H,4,6H2,1H3
InChIKeyKDRRESMWRSZZCH-UHFFFAOYSA-N
XLogP1.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromoquinazolin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168710333
4-amino-1-(6-bromoquinazolin-4-yl)pyrrolidin-2-one
CID 168700953
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695356
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694987
methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
CID 168695495
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695056
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693835
methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133398939

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate (CID 168695059) is methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ncnc3ccc(Br)cc23)C1.
What is the InChIKey of methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KDRRESMWRSZZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14(20)8-4-12(19)18(6-8)13-10-5-9(15)2-3-11(10)16-7-17-13/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).