2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine

C12H6BrClF2N2S — CID 59686306

IUPAC2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CSC3)c(F)cc1Br
InChIInChI=1S/C12H6BrClF2N2S/c13-7-2-8(15)5(1-9(7)16)12-17-10-4-19-3-6(10)11(14)18-12/h1-2H,3-4H2
InChIKeyBCXAQHUPGNQOSD-UHFFFAOYSA-N
MW363.61 g/mol
LogP4.58
Rot. Bonds1

About 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine

2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 59686306) has the molecular formula C12H6BrClF2N2S and a molecular weight of 363.61 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID59686306
Molecular FormulaC12H6BrClF2N2S
Molecular Weight363.61 g/mol
Exact Mass361.91
IUPAC Name2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3c(n2)CSC3)c(F)cc1Br
InChIInChI=1S/C12H6BrClF2N2S/c13-7-2-8(15)5(1-9(7)16)12-17-10-4-19-3-6(10)11(14)18-12/h1-2H,3-4H2
InChIKeyBCXAQHUPGNQOSD-UHFFFAOYSA-N
XLogP4.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine (CID 59686306) is 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine is Fc1cc(-c2nc(Cl)c3c(n2)CSC3)c(F)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is BCXAQHUPGNQOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF2N2S/c13-7-2-8(15)5(1-9(7)16)12-17-10-4-19-3-6(10)11(14)18-12/h1-2H,3-4H2.
What are the key properties of 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 363.61 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 59686306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).