4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine

C13H16ClN3S — CID 79187954

IUPAC4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCC1CN(Cc2nc(Cl)c3ccsc3n2)CC1C
InChIInChI=1S/C13H16ClN3S/c1-8-5-17(6-9(8)2)7-11-15-12(14)10-3-4-18-13(10)16-11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyNBXHEZJZSHISDJ-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.43
Rot. Bonds2

About 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine

4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine (PubChem CID 79187954) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
PubChem CID79187954
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCC1CN(Cc2nc(Cl)c3ccsc3n2)CC1C
InChIInChI=1S/C13H16ClN3S/c1-8-5-17(6-9(8)2)7-11-15-12(14)10-3-4-18-13(10)16-11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyNBXHEZJZSHISDJ-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine (CID 79187954) is 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine is CC1CN(Cc2nc(Cl)c3ccsc3n2)CC1C.
What is the InChIKey of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine?
The InChIKey is NBXHEZJZSHISDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-8-5-17(6-9(8)2)7-11-15-12(14)10-3-4-18-13(10)16-11/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine?
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine has a molecular weight of 281.81 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 79187954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).