4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine

C13H16ClN3S — CID 63618427

IUPAC4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCC(CCl)CC3)ncnc2s1
InChIInChI=1S/C13H16ClN3S/c1-9-6-11-12(15-8-16-13(11)18-9)17-4-2-10(7-14)3-5-17/h6,8,10H,2-5,7H2,1H3
InChIKeyROQPDQNWPPGXLR-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.45
Rot. Bonds2

About 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine

4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 63618427) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
PubChem CID63618427
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCc1cc2c(N3CCC(CCl)CC3)ncnc2s1
InChIInChI=1S/C13H16ClN3S/c1-9-6-11-12(15-8-16-13(11)18-9)17-4-2-10(7-14)3-5-17/h6,8,10H,2-5,7H2,1H3
InChIKeyROQPDQNWPPGXLR-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
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 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine (CID 63618427) is 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(N3CCC(CCl)CC3)ncnc2s1.
What is the InChIKey of 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is ROQPDQNWPPGXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-6-11-12(15-8-16-13(11)18-9)17-4-2-10(7-14)3-5-17/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 281.81 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)piperidin-1-yl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 63618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).