4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C17H17F2N3O2S — CID 168588066

IUPAC4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCOc1c(F)cc(F)cc1-c1nc(SC)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17F2N3O2S/c1-3-4-5-6-24-15-11(7-10(18)8-13(15)19)14-12(9-20)16(23)22-17(21-14)25-2/h7-8H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyXUTFIOSYSRXHOD-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.88
Rot. Bonds7

About 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588066) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588066
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCOc1c(F)cc(F)cc1-c1nc(SC)[nH]c(=O)c1C#N
InChIInChI=1S/C17H17F2N3O2S/c1-3-4-5-6-24-15-11(7-10(18)8-13(15)19)14-12(9-20)16(23)22-17(21-14)25-2/h7-8H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyXUTFIOSYSRXHOD-UHFFFAOYSA-N
XLogP3.88
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
4-(4-butoxy-3-methoxy-5-prop-2-enylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589974
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-(2,4-difluoro-6-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589430
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587991
4-(2-chloro-5-ethoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589864
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588066) is 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCOc1c(F)cc(F)cc1-c1nc(SC)[nH]c(=O)c1C#N.
What is the InChIKey of 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XUTFIOSYSRXHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-3-4-5-6-24-15-11(7-10(18)8-13(15)19)14-12(9-20)16(23)22-17(21-14)25-2/h7-8H,3-6H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).