4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C16H21ClN2OS — CID 116740150

IUPAC4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCOC(c1nc(Cl)c2c(C)c(C)sc2n1)C1CCCCC1
InChIInChI=1S/C16H21ClN2OS/c1-9-10(2)21-16-12(9)14(17)18-15(19-16)13(20-3)11-7-5-4-6-8-11/h11,13H,4-8H2,1-3H3
InChIKeyAAXZWQJMOPBBJE-UHFFFAOYSA-N
MW324.88 g/mol
LogP5.23
Rot. Bonds3

About 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 116740150) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID116740150
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCOC(c1nc(Cl)c2c(C)c(C)sc2n1)C1CCCCC1
InChIInChI=1S/C16H21ClN2OS/c1-9-10(2)21-16-12(9)14(17)18-15(19-16)13(20-3)11-7-5-4-6-8-11/h11,13H,4-8H2,1-3H3
InChIKeyAAXZWQJMOPBBJE-UHFFFAOYSA-N
XLogP5.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.88
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dichloro-2-[cyclohexyl(methoxy)methyl]-5-ethylpyrimidine
CID 116745974
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodopyrimidine
CID 116746300
4-chloro-2-(cyclohexyloxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43329285
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
CID 116746394
2-[cyclohexyl(methoxy)methyl]-6-ethyl-N,5-dimethylpyrimidin-4-amine
CID 116776346
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-amine
CID 116743450
5-bromo-2-[cyclohexyl(methoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 116776477
2-[cyclohexyl(methoxy)methyl]-6-methylpyrimidin-4-amine
CID 116775559
2-[cyclohexyl(methoxy)methyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 116776109
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116743548

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 116740150) is 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine is COC(c1nc(Cl)c2c(C)c(C)sc2n1)C1CCCCC1.
What is the InChIKey of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is AAXZWQJMOPBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-9-10(2)21-16-12(9)14(17)18-15(19-16)13(20-3)11-7-5-4-6-8-11/h11,13H,4-8H2,1-3H3.
What are the key properties of 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 324.88 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclohexyl(methoxy)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 116740150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).