2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile

C16H15N3O2S — CID 168587988

IUPAC2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESC=CCOCc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H15N3O2S/c1-3-8-21-10-11-4-6-12(7-5-11)14-13(9-17)15(20)19-16(18-14)22-2/h3-7H,1,8,10H2,2H3,(H,18,19,20)
InChIKeyDUWKDKSCHYHBOU-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.73
Rot. Bonds6

About 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168587988) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168587988
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESC=CCOCc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H15N3O2S/c1-3-8-21-10-11-4-6-12(7-5-11)14-13(9-17)15(20)19-16(18-14)22-2/h3-7H,1,8,10H2,2H3,(H,18,19,20)
InChIKeyDUWKDKSCHYHBOU-UHFFFAOYSA-N
XLogP2.73
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587973
4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587775
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile (CID 168587988) is 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile is C=CCOCc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is DUWKDKSCHYHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-3-8-21-10-11-4-6-12(7-5-11)14-13(9-17)15(20)19-16(18-14)22-2/h3-7H,1,8,10H2,2H3,(H,18,19,20).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).