2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C14H22N2O2S — CID 106477604

IUPAC2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2(OC)CCCCCC2)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-17-10-11-9-12(19)16-13(15-11)14(18-2)7-5-3-4-6-8-14/h9H,3-8,10H2,1-2H3,(H,15,16,19)
InChIKeyRNQMRHQEORNHCE-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.48
Rot. Bonds4

About 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477604) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477604
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2(OC)CCCCCC2)[nH]1
InChIInChI=1S/C14H22N2O2S/c1-17-10-11-9-12(19)16-13(15-11)14(18-2)7-5-3-4-6-8-14/h9H,3-8,10H2,1-2H3,(H,15,16,19)
InChIKeyRNQMRHQEORNHCE-UHFFFAOYSA-N
XLogP3.48
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-methoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475322
2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475467
2-(1-methoxycycloheptyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475576
6-ethyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione
CID 106476077
2-(1-ethoxycycloheptyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476217
2-(1-ethoxycycloheptyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476742
6-(methoxymethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106477603
6-(methoxymethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106477622
6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106477629
2-[cyclohexyl(ethoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477642

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477604) is 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2(OC)CCCCCC2)[nH]1.
What is the InChIKey of 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is RNQMRHQEORNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-17-10-11-9-12(19)16-13(15-11)14(18-2)7-5-3-4-6-8-14/h9H,3-8,10H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 282.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycycloheptyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).