5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione

C17H22N2OS — CID 106519290

IUPAC5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2OC(C)C)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C17H22N2OS/c1-10(2)16-18-15(12(5)17(21)19-16)13-8-6-7-9-14(13)20-11(3)4/h6-11H,1-5H3,(H,18,19,21)
InChIKeyRKJWJTCGYLZBNV-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.03
Rot. Bonds4

About 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione

5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione (PubChem CID 106519290) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
PubChem CID106519290
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2OC(C)C)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C17H22N2OS/c1-10(2)16-18-15(12(5)17(21)19-16)13-8-6-7-9-14(13)20-11(3)4/h6-11H,1-5H3,(H,18,19,21)
InChIKeyRKJWJTCGYLZBNV-UHFFFAOYSA-N
XLogP5.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-chlorophenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515442
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
5-methyl-2-propan-2-yl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517774
5-methyl-2-propan-2-yl-6-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106517645
6-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106517107
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106518446
2-tert-butyl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione
CID 106519328
6-(4-fluoro-3-methylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515067
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 80975371
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
2,5-bis(2-propan-2-yloxyphenyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 3547520

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione (CID 106519290) is 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2OC(C)C)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
The InChIKey is RKJWJTCGYLZBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-10(2)16-18-15(12(5)17(21)19-16)13-8-6-7-9-14(13)20-11(3)4/h6-11H,1-5H3,(H,18,19,21).
What are the key properties of 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione?
5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione has a molecular weight of 302.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-(2-propan-2-yloxyphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).