4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine

C12H13ClN4S — CID 83189922

IUPAC4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCC(C)n1cncc1-c1nc(Cl)c2c(n1)CSC2
InChIInChI=1S/C12H13ClN4S/c1-7(2)17-6-14-3-10(17)12-15-9-5-18-4-8(9)11(13)16-12/h3,6-7H,4-5H2,1-2H3
InChIKeyKUCQLEQZBRUTEK-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.32
Rot. Bonds2

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

4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83189922) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83189922
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCC(C)n1cncc1-c1nc(Cl)c2c(n1)CSC2
InChIInChI=1S/C12H13ClN4S/c1-7(2)17-6-14-3-10(17)12-15-9-5-18-4-8(9)11(13)16-12/h3,6-7H,4-5H2,1-2H3
InChIKeyKUCQLEQZBRUTEK-UHFFFAOYSA-N
XLogP3.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83189922) is 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is CC(C)n1cncc1-c1nc(Cl)c2c(n1)CSC2.
What is the InChIKey of 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is KUCQLEQZBRUTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7(2)17-6-14-3-10(17)12-15-9-5-18-4-8(9)11(13)16-12/h3,6-7H,4-5H2,1-2H3.
What are the key properties of 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 280.78 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-propan-2-ylimidazol-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83189922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).