2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine

C17H20N2O2S — CID 2948891

IUPAC2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
SMILESC=CCc1cc(OC)ccc1OCCCSc1ncccn1
InChIInChI=1S/C17H20N2O2S/c1-3-6-14-13-15(20-2)7-8-16(14)21-11-5-12-22-17-18-9-4-10-19-17/h3-4,7-10,13H,1,5-6,11-12H2,2H3
InChIKeyIOQIHPHSLUINKM-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.77
Rot. Bonds9

About 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine

2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine (PubChem CID 2948891) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
PubChem CID2948891
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
SMILESC=CCc1cc(OC)ccc1OCCCSc1ncccn1
InChIInChI=1S/C17H20N2O2S/c1-3-6-14-13-15(20-2)7-8-16(14)21-11-5-12-22-17-18-9-4-10-19-17/h3-4,7-10,13H,1,5-6,11-12H2,2H3
InChIKeyIOQIHPHSLUINKM-UHFFFAOYSA-N
XLogP3.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721
8-[4-(4-methoxy-2-prop-2-enylphenoxy)butoxy]-2-methylquinoline
CID 2183511
1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2299606
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379
1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]pyrrolidine-2,5-dione
CID 2221377
4-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylbenzene
CID 129010804
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892
3-(4-ethoxy-2-prop-2-enylphenoxy)propan-1-amine
CID 62598605
2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
CID 2182341
2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
CID 16614050
(2S)-N-[2-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2181758
1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine?
The IUPAC name of 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine (CID 2948891) is 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine?
The canonical SMILES for 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine is C=CCc1cc(OC)ccc1OCCCSc1ncccn1.
What is the InChIKey of 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine?
The InChIKey is IOQIHPHSLUINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-6-14-13-15(20-2)7-8-16(14)21-11-5-12-22-17-18-9-4-10-19-17/h3-4,7-10,13H,1,5-6,11-12H2,2H3.
What are the key properties of 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine?
2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine has a molecular weight of 316.43 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine is sourced from PubChem (CID 2948891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).