4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C16H17N3O3S — CID 168587604

IUPAC4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C(C)C)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1O
InChIInChI=1S/C16H17N3O3S/c1-8(2)9-5-10(14(20)12(6-9)22-3)13-11(7-17)15(21)19-16(18-13)23-4/h5-6,8,20H,1-4H3,(H,18,19,21)
InChIKeyDIKDMBYDAZXKLI-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.87
Rot. Bonds4

About 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587604) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587604
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C(C)C)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1O
InChIInChI=1S/C16H17N3O3S/c1-8(2)9-5-10(14(20)12(6-9)22-3)13-11(7-17)15(21)19-16(18-13)23-4/h5-6,8,20H,1-4H3,(H,18,19,21)
InChIKeyDIKDMBYDAZXKLI-UHFFFAOYSA-N
XLogP2.87
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
4-(2-hydroxy-3,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587606
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589904
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588527
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587604) is 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cc(C(C)C)cc(-c2nc(SC)[nH]c(=O)c2C#N)c1O.
What is the InChIKey of 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DIKDMBYDAZXKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-8(2)9-5-10(14(20)12(6-9)22-3)13-11(7-17)15(21)19-16(18-13)23-4/h5-6,8,20H,1-4H3,(H,18,19,21).
What are the key properties of 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).