2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C14H21N3S — CID 114738325

IUPAC2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESc1nc(CSC2CCCCC2)nc2c1CNCC2
InChIInChI=1S/C14H21N3S/c1-2-4-12(5-3-1)18-10-14-16-9-11-8-15-7-6-13(11)17-14/h9,12,15H,1-8,10H2
InChIKeyIQTYTMBSIWRGSI-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.69
Rot. Bonds3

About 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114738325) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114738325
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESc1nc(CSC2CCCCC2)nc2c1CNCC2
InChIInChI=1S/C14H21N3S/c1-2-4-12(5-3-1)18-10-14-16-9-11-8-15-7-6-13(11)17-14/h9,12,15H,1-8,10H2
InChIKeyIQTYTMBSIWRGSI-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114738325) is 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is c1nc(CSC2CCCCC2)nc2c1CNCC2.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is IQTYTMBSIWRGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-4-12(5-3-1)18-10-14-16-9-11-8-15-7-6-13(11)17-14/h9,12,15H,1-8,10H2.
What are the key properties of 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 263.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114738325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).