4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H18FN3O2S — CID 168587941

IUPAC4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(COC3CCCC3)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18FN3O2S/c1-25-18-21-16(14(9-20)17(23)22-18)11-6-7-12(15(19)8-11)10-24-13-4-2-3-5-13/h6-8,13H,2-5,10H2,1H3,(H,21,22,23)
InChIKeyALPYPXVXRMOACN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.63
Rot. Bonds5

About 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587941) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587941
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(COC3CCCC3)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H18FN3O2S/c1-25-18-21-16(14(9-20)17(23)22-18)11-6-7-12(15(19)8-11)10-24-13-4-2-3-5-13/h6-8,13H,2-5,10H2,1H3,(H,21,22,23)
InChIKeyALPYPXVXRMOACN-UHFFFAOYSA-N
XLogP3.63
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.63
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-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587923
4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587816
4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587775
4-[2-[(2,4-difluorophenyl)methoxy]-4-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587810
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate
CID 168588579
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587941) is 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(COC3CCCC3)c(F)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ALPYPXVXRMOACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-25-18-21-16(14(9-20)17(23)22-18)11-6-7-12(15(19)8-11)10-24-13-4-2-3-5-13/h6-8,13H,2-5,10H2,1H3,(H,21,22,23).
What are the key properties of 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).