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

C13H20N2OS — CID 106477899

IUPAC6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCO2)nc(=S)c1C(C)C
InChIInChI=1S/C13H20N2OS/c1-8(2)12-9(3)14-11(15-13(12)17)7-10-5-4-6-16-10/h8,10H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyOXKNEDHVPCMMOB-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.29
Rot. Bonds3

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

6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477899) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477899
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CCCO2)nc(=S)c1C(C)C
InChIInChI=1S/C13H20N2OS/c1-8(2)12-9(3)14-11(15-13(12)17)7-10-5-4-6-16-10/h8,10H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyOXKNEDHVPCMMOB-UHFFFAOYSA-N
XLogP3.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.29
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-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475319
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
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
5-ethyl-6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106476978
5-ethyl-6-methyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106477013
5-ethyl-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106477055
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106477076
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477899) is 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CC2CCCO2)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OXKNEDHVPCMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-8(2)12-9(3)14-11(15-13(12)17)7-10-5-4-6-16-10/h8,10H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).