sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine

C8H12N2NaO2S+ — CID 22722063

IUPACsodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine
SMILESCOC(OC)c1ccnc(SC)n1.[Na+]
InChIInChI=1S/C8H12N2O2S.Na/c1-11-7(12-2)6-4-5-9-8(10-6)13-3;/h4-5,7H,1-3H3;/q;+1
InChIKeyITVPUKQNSHTBCS-UHFFFAOYSA-N
MW223.25 g/mol
LogP-1.51
Rot. Bonds4

About sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine

sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine (PubChem CID 22722063) has the molecular formula C8H12N2NaO2S+ and a molecular weight of 223.25 g/mol. Its IUPAC name is sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Namesodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine
PubChem CID22722063
Molecular FormulaC8H12N2NaO2S+
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Namesodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine
SMILESCOC(OC)c1ccnc(SC)n1.[Na+]
InChIInChI=1S/C8H12N2O2S.Na/c1-11-7(12-2)6-4-5-9-8(10-6)13-3;/h4-5,7H,1-3H3;/q;+1
InChIKeyITVPUKQNSHTBCS-UHFFFAOYSA-N
XLogP-1.51
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylsulfanylpyrimidin-4-yl)ethanol
CID 59892248
4-(dimethoxymethyl)-2-(1-methoxyethyl)pyrimidine
CID 115531727
2-[4-(dimethoxymethyl)pyrimidin-2-yl]ethanamine
CID 55262615
2-cyclohexyl-4-(dimethoxymethyl)pyrimidine
CID 115531674
4-(dimethoxymethyl)-2-phenylpyrimidine
CID 79020331
4-(dimethoxymethyl)-2-(3,4,5-trifluorophenyl)pyrimidine
CID 115531652
2-methylsulfanyl-4-tridecan-7-ylpyrimidine
CID 155462393
4-(dimethoxymethyl)-2-(1-methoxycyclohexyl)pyrimidine
CID 116778439
2-(2,3-dihydro-1H-inden-2-yl)-4-(dimethoxymethyl)pyrimidine
CID 115531721
1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2-nitrosoethanone
CID 90935174
2-(6-methyl-2-pyridinyl)-2-(2-methylsulfanylpyrimidin-4-yl)acetaldehyde
CID 87889026
2-(3,5-dichlorophenyl)-4-(dimethoxymethyl)pyrimidine
CID 114015736

Frequently Asked Questions

What is the IUPAC name of sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine?
The IUPAC name of sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine (CID 22722063) is sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine?
The canonical SMILES for sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine is COC(OC)c1ccnc(SC)n1.[Na+].
What is the InChIKey of sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine?
The InChIKey is ITVPUKQNSHTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.Na/c1-11-7(12-2)6-4-5-9-8(10-6)13-3;/h4-5,7H,1-3H3;/q;+1.
What are the key properties of sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine?
sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine has a molecular weight of 223.25 g/mol, XLogP of -1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 22722063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).