2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile

C19H17N3O2S — CID 168589938

IUPAC2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(OC(C)C)ccc3ccccc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-11(2)24-15-9-8-12-6-4-5-7-13(12)16(15)17-14(10-20)18(23)22-19(21-17)25-3/h4-9,11H,1-3H3,(H,21,22,23)
InChIKeyNVSRZJVSFNJBDB-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.97
Rot. Bonds4

About 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 168589938) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID168589938
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(OC(C)C)ccc3ccccc23)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H17N3O2S/c1-11(2)24-15-9-8-12-6-4-5-7-13(12)16(15)17-14(10-20)18(23)22-19(21-17)25-3/h4-9,11H,1-3H3,(H,21,22,23)
InChIKeyNVSRZJVSFNJBDB-UHFFFAOYSA-N
XLogP3.97
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-(1-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588929
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
CID 168590177
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588166
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589780
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile (CID 168589938) is 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c(OC(C)C)ccc3ccccc23)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is NVSRZJVSFNJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-11(2)24-15-9-8-12-6-4-5-7-13(12)16(15)17-14(10-20)18(23)22-19(21-17)25-3/h4-9,11H,1-3H3,(H,21,22,23).
What are the key properties of 2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.97, 4 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-(2-propan-2-yloxynaphthalen-1-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).