N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine

C12H16ClN3S — CID 106141678

IUPACN-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)(CCCl)CNc1ncnc2ccsc12
InChIInChI=1S/C12H16ClN3S/c1-12(2,4-5-13)7-14-11-10-9(3-6-17-10)15-8-16-11/h3,6,8H,4-5,7H2,1-2H3,(H,14,15,16)
InChIKeyMMVASBYYQKKHTM-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.76
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine

N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 106141678) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID106141678
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)(CCCl)CNc1ncnc2ccsc12
InChIInChI=1S/C12H16ClN3S/c1-12(2,4-5-13)7-14-11-10-9(3-6-17-10)15-8-16-11/h3,6,8H,4-5,7H2,1-2H3,(H,14,15,16)
InChIKeyMMVASBYYQKKHTM-UHFFFAOYSA-N
XLogP3.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine (CID 106141678) is N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine is CC(C)(CCCl)CNc1ncnc2ccsc12.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MMVASBYYQKKHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-12(2,4-5-13)7-14-11-10-9(3-6-17-10)15-8-16-11/h3,6,8H,4-5,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine?
N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 269.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 106141678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).