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

C12H18N2OS — CID 106476598

IUPAC2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C)c(C)[nH]2)CCCC1
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(15-3)6-4-5-7-12/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyZZJUFOMWUFUITH-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.17
Rot. Bonds2

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

2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476598) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476598
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(C)c(C)[nH]2)CCCC1
InChIInChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(15-3)6-4-5-7-12/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyZZJUFOMWUFUITH-UHFFFAOYSA-N
XLogP3.17
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 ≤ 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-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475574
2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475601
2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475723
6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106475824
6-ethyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106476075
2-(1-ethoxycyclopentyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476221
2-(1-methoxy-4-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476600
5,6-dimethyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476621
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476629
2-(3-ethoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476707
2-(1-methoxycyclobutyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476708
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476711

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476598) is 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(C)c(C)[nH]2)CCCC1.
What is the InChIKey of 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is ZZJUFOMWUFUITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-9(2)13-11(14-10(8)16)12(15-3)6-4-5-7-12/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).