1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

C20H31ClN2S — CID 2806829

IUPAC1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1.Cl
InChIInChI=1S/C20H30N2S.ClH/c1-15-12-16(2)19(17(3)13-15)14-23-20-21-10-7-11-22(20)18-8-5-4-6-9-18;/h12-13,18H,4-11,14H2,1-3H3;1H
InChIKeyNSIMMSAJOVQXFJ-UHFFFAOYSA-N
MW367.00 g/mol
LogP5.66
Rot. Bonds3

About 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (PubChem CID 2806829) has the molecular formula C20H31ClN2S and a molecular weight of 367.00 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
PubChem CID2806829
Molecular FormulaC20H31ClN2S
Molecular Weight367.00 g/mol
Exact Mass366.19
IUPAC Name1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1.Cl
InChIInChI=1S/C20H30N2S.ClH/c1-15-12-16(2)19(17(3)13-15)14-23-20-21-10-7-11-22(20)18-8-5-4-6-9-18;/h12-13,18H,4-11,14H2,1-3H3;1H
InChIKeyNSIMMSAJOVQXFJ-UHFFFAOYSA-N
XLogP5.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.00
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride with MolForge

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Related Compounds

1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806822
1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806830
1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
CID 2806815
1-cyclohexyl-2-[(4-methylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806816
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
CID 45108820
1-Benzyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydroimidazole;hydrochloride
CID 16667419
2-[[4,5-Dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 24195825
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine;hydrochloride
CID 2806825
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine
CID 2806826
4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 2806828
1-Benzyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 6710806
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 8875474

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (CID 2806829) is 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is Cc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1.Cl.
What is the InChIKey of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The InChIKey is NSIMMSAJOVQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S.ClH/c1-15-12-16(2)19(17(3)13-15)14-23-20-21-10-7-11-22(20)18-8-5-4-6-9-18;/h12-13,18H,4-11,14H2,1-3H3;1H.
What are the key properties of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride has a molecular weight of 367.00 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is sourced from PubChem (CID 2806829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).