5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

C12H18N2OS — CID 106476597

IUPAC5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCCO2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-12(8)16)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyBBQYAVPOYDIFKI-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.87
Rot. Bonds2

About 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476597) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476597
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCCO2)nc(=S)c1C
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-12(8)16)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyBBQYAVPOYDIFKI-UHFFFAOYSA-N
XLogP2.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.87
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-(oxan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475064
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
6-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475573
6-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475823
6-ethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476074
5,6-dimethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476650
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147
2-(Oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343
6-ethyl-5-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478102
6-ethyl-5-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478150

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106476597) is 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CC2CCCCO2)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is BBQYAVPOYDIFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-12(8)16)7-10-5-3-4-6-15-10/h10H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).