[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate

C19H21BrClN3O4 — CID 58482421

IUPAC[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C19H21BrClN3O4/c1-10(2)19(27)28-17-3-4-22-16(17)5-11(25)8-24-9-23-15-7-13(20)14(21)6-12(15)18(24)26/h6-7,9-10,16-17,22H,3-5,8H2,1-2H3
InChIKeyJPFZTDXYMFVBEW-UHFFFAOYSA-N
MW470.75 g/mol
LogP2.70
Rot. Bonds6

About [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate

[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate (PubChem CID 58482421) has the molecular formula C19H21BrClN3O4 and a molecular weight of 470.75 g/mol. Its IUPAC name is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
PubChem CID58482421
Molecular FormulaC19H21BrClN3O4
Molecular Weight470.75 g/mol
Exact Mass469.04
IUPAC Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C19H21BrClN3O4/c1-10(2)19(27)28-17-3-4-22-16(17)5-11(25)8-24-9-23-15-7-13(20)14(21)6-12(15)18(24)26/h6-7,9-10,16-17,22H,3-5,8H2,1-2H3
InChIKeyJPFZTDXYMFVBEW-UHFFFAOYSA-N
XLogP2.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate
CID 160538245
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
CID 58482503
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
CID 170374612
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856593
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097

Frequently Asked Questions

What is the IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate?
The IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate (CID 58482421) is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate.
What is the SMILES notation for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate?
The canonical SMILES for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate is CC(C)C(=O)OC1CCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate?
The InChIKey is JPFZTDXYMFVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O4/c1-10(2)19(27)28-17-3-4-22-16(17)5-11(25)8-24-9-23-15-7-13(20)14(21)6-12(15)18(24)26/h6-7,9-10,16-17,22H,3-5,8H2,1-2H3.
What are the key properties of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate?
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate has a molecular weight of 470.75 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58482421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).