2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine

C19H30N2S — CID 8875474

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC1=NCC(C)(C)CN1
InChIInChI=1S/C19H30N2S/c1-13-8-15(18(3,4)5)9-14(2)16(13)10-22-17-20-11-19(6,7)12-21-17/h8-9H,10-12H2,1-7H3,(H,20,21)
InChIKeyWRGHBJXACVNJTP-UHFFFAOYSA-N
MW318.53 g/mol
LogP4.82
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine (PubChem CID 8875474) has the molecular formula C19H30N2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
PubChem CID8875474
Molecular FormulaC19H30N2S
Molecular Weight318.53 g/mol
Exact Mass318.21
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC1=NCC(C)(C)CN1
InChIInChI=1S/C19H30N2S/c1-13-8-15(18(3,4)5)9-14(2)16(13)10-22-17-20-11-19(6,7)12-21-17/h8-9H,10-12H2,1-7H3,(H,20,21)
InChIKeyWRGHBJXACVNJTP-UHFFFAOYSA-N
XLogP4.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine (CID 8875474) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine is Cc1cc(C(C)(C)C)cc(C)c1CSC1=NCC(C)(C)CN1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The InChIKey is WRGHBJXACVNJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2S/c1-13-8-15(18(3,4)5)9-14(2)16(13)10-22-17-20-11-19(6,7)12-21-17/h8-9H,10-12H2,1-7H3,(H,20,21).
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine has a molecular weight of 318.53 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine is sourced from PubChem (CID 8875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).