4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C20H23N3O3S — CID 168589974

IUPAC4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=CCc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(OC)c1OCCCC
InChIInChI=1S/C20H23N3O3S/c1-5-7-9-26-18-13(8-6-2)10-14(11-16(18)25-3)17-15(12-21)19(24)23-20(22-17)27-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,22,23,24)
InChIKeyBVISCDPYIIDCPO-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.95
Rot. Bonds9

About 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589974) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589974
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC=CCc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(OC)c1OCCCC
InChIInChI=1S/C20H23N3O3S/c1-5-7-9-26-18-13(8-6-2)10-14(11-16(18)25-3)17-15(12-21)19(24)23-20(22-17)27-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,22,23,24)
InChIKeyBVISCDPYIIDCPO-UHFFFAOYSA-N
XLogP3.95
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-iodo-5-methoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589263
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588066
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589974) is 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is C=CCc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(OC)c1OCCCC.
What is the InChIKey of 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BVISCDPYIIDCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-5-7-9-26-18-13(8-6-2)10-14(11-16(18)25-3)17-15(12-21)19(24)23-20(22-17)27-4/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,22,23,24).
What are the key properties of 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.49 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).