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

C20H30N2S — CID 2806830

IUPAC1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
SMILESCc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1
InChIInChI=1S/C20H30N2S/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
InChIKeyMMGANTDXGDSMBH-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.24
Rot. Bonds3

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

1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine (PubChem CID 2806830) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
PubChem CID2806830
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
SMILESCc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1
InChIInChI=1S/C20H30N2S/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
InChIKeyMMGANTDXGDSMBH-UHFFFAOYSA-N
XLogP5.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine (CID 2806830) is 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine is Cc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1.
What is the InChIKey of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine?
The InChIKey is MMGANTDXGDSMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S/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.
What are the key properties of 1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine?
1-cyclohexyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine has a molecular weight of 330.54 g/mol, XLogP of 5.24, 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 is sourced from PubChem (CID 2806830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).