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

C12H13ClF2N2S — CID 114215418

IUPAC4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFC1(F)CCCC(c2nc(Cl)c3c(n2)CSC3)C1
InChIInChI=1S/C12H13ClF2N2S/c13-10-8-5-18-6-9(8)16-11(17-10)7-2-1-3-12(14,15)4-7/h7H,1-6H2
InChIKeyFAAZYPGGQMWNOI-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.17
Rot. Bonds1

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

4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 114215418) has the molecular formula C12H13ClF2N2S and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID114215418
Molecular FormulaC12H13ClF2N2S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESFC1(F)CCCC(c2nc(Cl)c3c(n2)CSC3)C1
InChIInChI=1S/C12H13ClF2N2S/c13-10-8-5-18-6-9(8)16-11(17-10)7-2-1-3-12(14,15)4-7/h7H,1-6H2
InChIKeyFAAZYPGGQMWNOI-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 114215418) is 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine is FC1(F)CCCC(c2nc(Cl)c3c(n2)CSC3)C1.
What is the InChIKey of 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is FAAZYPGGQMWNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2S/c13-10-8-5-18-6-9(8)16-11(17-10)7-2-1-3-12(14,15)4-7/h7H,1-6H2.
What are the key properties of 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 290.77 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3-difluorocyclohexyl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 114215418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).