5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione

C12H18N2OS — CID 106476621

IUPAC5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2(C)CCCCO2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(3)6-4-5-7-15-12/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyCKXMJXIHZKTPGG-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.17
Rot. Bonds1

About 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106476621) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106476621
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2(C)CCCCO2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(3)6-4-5-7-15-12/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyCKXMJXIHZKTPGG-UHFFFAOYSA-N
XLogP3.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.17
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

2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475084
2-(2-methyloxan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475338
6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106475594
6-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106475845
6-ethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476097
2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476598
2-(1-methoxy-4-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476600
2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476640
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476679
2-(1-ethoxy-3-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476681

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (CID 106476621) is 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2(C)CCCCO2)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is CKXMJXIHZKTPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(3)6-4-5-7-15-12/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).