7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline

C13H11BrClFIN3 — CID 167041013

IUPAC7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline
SMILESCN1CCC(c2nc(Cl)c3cc(I)c(Br)c(F)c3n2)C1
InChIInChI=1S/C13H11BrClFIN3/c1-20-3-2-6(5-20)13-18-11-7(12(15)19-13)4-8(17)9(14)10(11)16/h4,6H,2-3,5H2,1H3
InChIKeyGARVIDAHVMWOMY-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.21
Rot. Bonds1

About 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline

7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline (PubChem CID 167041013) has the molecular formula C13H11BrClFIN3 and a molecular weight of 470.51 g/mol. Its IUPAC name is 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline.

Molecular Properties

Compound Name7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline
PubChem CID167041013
Molecular FormulaC13H11BrClFIN3
Molecular Weight470.51 g/mol
Exact Mass468.89
IUPAC Name7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline
SMILESCN1CCC(c2nc(Cl)c3cc(I)c(Br)c(F)c3n2)C1
InChIInChI=1S/C13H11BrClFIN3/c1-20-3-2-6(5-20)13-18-11-7(12(15)19-13)4-8(17)9(14)10(11)16/h4,6H,2-3,5H2,1H3
InChIKeyGARVIDAHVMWOMY-UHFFFAOYSA-N
XLogP4.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline?
The IUPAC name of 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline (CID 167041013) is 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline.
What is the SMILES notation for 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline?
The canonical SMILES for 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline is CN1CCC(c2nc(Cl)c3cc(I)c(Br)c(F)c3n2)C1.
What is the InChIKey of 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline?
The InChIKey is GARVIDAHVMWOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFIN3/c1-20-3-2-6(5-20)13-18-11-7(12(15)19-13)4-8(17)9(14)10(11)16/h4,6H,2-3,5H2,1H3.
What are the key properties of 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline?
7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline has a molecular weight of 470.51 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-8-fluoro-6-iodo-2-(1-methylpyrrolidin-3-yl)quinazoline is sourced from PubChem (CID 167041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).