1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

C22H35ClN2S — CID 2806821

IUPAC1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1C.Cl
InChIInChI=1S/C22H34N2S.ClH/c1-15-16(2)18(4)21(19(5)17(15)3)14-25-22-23-12-9-13-24(22)20-10-7-6-8-11-20;/h20H,6-14H2,1-5H3;1H
InChIKeyVNMNBPUYFVWBKW-UHFFFAOYSA-N
MW395.06 g/mol
LogP6.28
Rot. Bonds3

About 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride

1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (PubChem CID 2806821) has the molecular formula C22H35ClN2S and a molecular weight of 395.06 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
PubChem CID2806821
Molecular FormulaC22H35ClN2S
Molecular Weight395.06 g/mol
Exact Mass394.22
IUPAC Name1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1C.Cl
InChIInChI=1S/C22H34N2S.ClH/c1-15-16(2)18(4)21(19(5)17(15)3)14-25-22-23-12-9-13-24(22)20-10-7-6-8-11-20;/h20H,6-14H2,1-5H3;1H
InChIKeyVNMNBPUYFVWBKW-UHFFFAOYSA-N
XLogP6.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.06
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride
CID 45108444
Pyrimidine, 3,4,5,6-tetrahydro-2-pentamethylbenzylthio-
CID 594861
1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
CID 2806829
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 134117846
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(3,3,5-trimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazine
CID 134117847

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride (CID 2806821) is 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is Cc1c(C)c(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1C.Cl.
What is the InChIKey of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
The InChIKey is VNMNBPUYFVWBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2S.ClH/c1-15-16(2)18(4)21(19(5)17(15)3)14-25-22-23-12-9-13-24(22)20-10-7-6-8-11-20;/h20H,6-14H2,1-5H3;1H.
What are the key properties of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride?
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride has a molecular weight of 395.06 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride is sourced from PubChem (CID 2806821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).