4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C17H18ClN3O2S — CID 168588074

IUPAC4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCCC(C)C)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18ClN3O2S/c1-10(2)6-7-23-14-5-4-11(8-13(14)18)15-12(9-19)16(22)21-17(20-15)24-3/h4-5,8,10H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyKGCIPRZPHJEZSO-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.11
Rot. Bonds6

About 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588074) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588074
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCCC(C)C)c(Cl)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18ClN3O2S/c1-10(2)6-7-23-14-5-4-11(8-13(14)18)15-12(9-19)16(22)21-17(20-15)24-3/h4-5,8,10H,6-7H2,1-3H3,(H,20,21,22)
InChIKeyKGCIPRZPHJEZSO-UHFFFAOYSA-N
XLogP4.11
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.11
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-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
4-[5-methyl-2-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588060
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589683
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588074) is 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(OCCC(C)C)c(Cl)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KGCIPRZPHJEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-10(2)6-7-23-14-5-4-11(8-13(14)18)15-12(9-19)16(22)21-17(20-15)24-3/h4-5,8,10H,6-7H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 363.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).