2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C11H16N2O2S — CID 106477643

IUPAC2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(OC)C2CC2)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-14-6-8-5-9(16)13-11(12-8)10(15-2)7-3-4-7/h5,7,10H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyJRCNBMCFYDDUSD-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.38
Rot. Bonds5

About 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477643) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477643
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C(OC)C2CC2)[nH]1
InChIInChI=1S/C11H16N2O2S/c1-14-6-8-5-9(16)13-11(12-8)10(15-2)7-3-4-7/h5,7,10H,3-4,6H2,1-2H3,(H,12,13,16)
InChIKeyJRCNBMCFYDDUSD-UHFFFAOYSA-N
XLogP2.38
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.38
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-[cyclopropyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475104
2-[cyclopropyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475360
2-[cyclopropyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475435
2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475619
2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475657
2-[cyclopropyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475690
2-(1-methoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475722
2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475724
2-(1-ethoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475762
6-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106475866
6-tert-butyl-2-[cyclopropyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475941
2-[cyclopropyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476120

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477643) is 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C(OC)C2CC2)[nH]1.
What is the InChIKey of 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is JRCNBMCFYDDUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-14-6-8-5-9(16)13-11(12-8)10(15-2)7-3-4-7/h5,7,10H,3-4,6H2,1-2H3,(H,12,13,16).
What are the key properties of 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 240.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(methoxy)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).