4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine

C14H15FN2O2S — CID 115531625

IUPAC4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine
SMILESCOC(OC)c1ccnc(CSc2cccc(F)c2)n1
InChIInChI=1S/C14H15FN2O2S/c1-18-14(19-2)12-6-7-16-13(17-12)9-20-11-5-3-4-10(15)8-11/h3-8,14H,9H2,1-2H3
InChIKeyNPSSTEWEBAHAPB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.20
Rot. Bonds6

About 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine

4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine (PubChem CID 115531625) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine
PubChem CID115531625
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine
SMILESCOC(OC)c1ccnc(CSc2cccc(F)c2)n1
InChIInChI=1S/C14H15FN2O2S/c1-18-14(19-2)12-6-7-16-13(17-12)9-20-11-5-3-4-10(15)8-11/h3-8,14H,9H2,1-2H3
InChIKeyNPSSTEWEBAHAPB-UHFFFAOYSA-N
XLogP3.20
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine?
The IUPAC name of 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine (CID 115531625) is 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine is COC(OC)c1ccnc(CSc2cccc(F)c2)n1.
What is the InChIKey of 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine?
The InChIKey is NPSSTEWEBAHAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-18-14(19-2)12-6-7-16-13(17-12)9-20-11-5-3-4-10(15)8-11/h3-8,14H,9H2,1-2H3.
What are the key properties of 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine?
4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine has a molecular weight of 294.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 115531625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).