4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine

C14H18ClN3S — CID 112680594

IUPAC4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCN1C2CCC1CC(c1nc(Cl)c3c(n1)CSC3)C2
InChIInChI=1S/C14H18ClN3S/c1-18-9-2-3-10(18)5-8(4-9)14-16-12-7-19-6-11(12)13(15)17-14/h8-10H,2-7H2,1H3
InChIKeyBOKDQPQWQOJUAP-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.22
Rot. Bonds1

About 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 112680594) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID112680594
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCN1C2CCC1CC(c1nc(Cl)c3c(n1)CSC3)C2
InChIInChI=1S/C14H18ClN3S/c1-18-9-2-3-10(18)5-8(4-9)14-16-12-7-19-6-11(12)13(15)17-14/h8-10H,2-7H2,1H3
InChIKeyBOKDQPQWQOJUAP-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 112680594) is 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is CN1C2CCC1CC(c1nc(Cl)c3c(n1)CSC3)C2.
What is the InChIKey of 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is BOKDQPQWQOJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-18-9-2-3-10(18)5-8(4-9)14-16-12-7-19-6-11(12)13(15)17-14/h8-10H,2-7H2,1H3.
What are the key properties of 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 295.84 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 112680594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).