N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine

C13H16ClN3S — CID 65028701

IUPACN-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClCC1(Nc2ncnc3ccsc23)CCCCC1
InChIInChI=1S/C13H16ClN3S/c14-8-13(5-2-1-3-6-13)17-12-11-10(4-7-18-11)15-9-16-12/h4,7,9H,1-3,5-6,8H2,(H,15,16,17)
InChIKeyOBLRHDDIPVWHBB-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.04
Rot. Bonds3

About N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine

N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 65028701) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID65028701
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClCC1(Nc2ncnc3ccsc23)CCCCC1
InChIInChI=1S/C13H16ClN3S/c14-8-13(5-2-1-3-6-13)17-12-11-10(4-7-18-11)15-9-16-12/h4,7,9H,1-3,5-6,8H2,(H,15,16,17)
InChIKeyOBLRHDDIPVWHBB-UHFFFAOYSA-N
XLogP4.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.04
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-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine (CID 65028701) is N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine is ClCC1(Nc2ncnc3ccsc23)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OBLRHDDIPVWHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-8-13(5-2-1-3-6-13)17-12-11-10(4-7-18-11)15-9-16-12/h4,7,9H,1-3,5-6,8H2,(H,15,16,17).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine?
N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 281.81 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 65028701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).