4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine

C12H15ClN2S — CID 63202692

IUPAC4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)C(Cl)Cc1ncnc2sccc12
InChIInChI=1S/C12H15ClN2S/c1-12(2,3)10(13)6-9-8-4-5-16-11(8)15-7-14-9/h4-5,7,10H,6H2,1-3H3
InChIKeyRPABIFMTAMUSSX-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.89
Rot. Bonds2

About 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine

4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine (PubChem CID 63202692) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine
PubChem CID63202692
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)C(Cl)Cc1ncnc2sccc12
InChIInChI=1S/C12H15ClN2S/c1-12(2,3)10(13)6-9-8-4-5-16-11(8)15-7-14-9/h4-5,7,10H,6H2,1-3H3
InChIKeyRPABIFMTAMUSSX-UHFFFAOYSA-N
XLogP3.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-thieno[2,3-d]pyrimidin-4-ylpropan-2-amine
CID 63196630
1-thieno[2,3-d]pyrimidin-4-ylbutan-2-amine
CID 63197779
N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpropan-2-amine
CID 63199538
1-cyclopropyl-2-thieno[2,3-d]pyrimidin-4-ylethanamine
CID 63352857
N-methyl-1-phenyl-2-thieno[2,3-d]pyrimidin-4-ylethanamine
CID 55162208
N-(2,2-dimethylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 13038283
4-(2-methylpentan-2-yl)thieno[2,3-d]pyrimidine
CID 137379847
4,4-dimethyl-3-(thieno[2,3-d]pyrimidin-4-ylamino)pentan-1-ol
CID 103746152
N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 63390383
N',2,2-trimethyl-N'-thieno[2,3-d]pyrimidin-4-ylpropane-1,3-diamine
CID 79653232
N-(2-methoxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 115658497
4-[2-(4-tert-butylphenyl)ethoxy]thieno[2,3-d]pyrimidine
CID 71341854

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine (CID 63202692) is 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine is CC(C)(C)C(Cl)Cc1ncnc2sccc12.
What is the InChIKey of 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine?
The InChIKey is RPABIFMTAMUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-12(2,3)10(13)6-9-8-4-5-16-11(8)15-7-14-9/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine?
4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine has a molecular weight of 254.79 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,3-dimethylbutyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 63202692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).