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

C22H34ClN2S- — CID 45108444

IUPAC1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride
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/p-1
InChIKeyVNMNBPUYFVWBKW-UHFFFAOYSA-M
MW394.05 g/mol
LogP2.86
Rot. Bonds3

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

1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride (PubChem CID 45108444) has the molecular formula C22H34ClN2S- and a molecular weight of 394.05 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride
PubChem CID45108444
Molecular FormulaC22H34ClN2S-
Molecular Weight394.05 g/mol
Exact Mass393.21
IUPAC Name1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride
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/p-1
InChIKeyVNMNBPUYFVWBKW-UHFFFAOYSA-M
XLogP2.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 52.86
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
Pyrimidine, 3,4,5,6-tetrahydro-2-pentamethylbenzylthio-
CID 594861
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine;hydrochloride
CID 2806821
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 chloride?
The IUPAC name of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride (CID 45108444) is 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride.
What is the SMILES notation for 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride?
The canonical SMILES for 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride 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 chloride?
The InChIKey is VNMNBPUYFVWBKW-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride?
1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine chloride has a molecular weight of 394.05 g/mol, XLogP of 2.86, 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 chloride is sourced from PubChem (CID 45108444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).