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

C17H17N3O2S — CID 168587775

IUPAC4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(COCC3CC3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17N3O2S/c1-23-17-19-15(14(8-18)16(21)20-17)13-6-4-12(5-7-13)10-22-9-11-2-3-11/h4-7,11H,2-3,9-10H2,1H3,(H,19,20,21)
InChIKeyWJQZWUOJPLVFLA-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.96
Rot. Bonds6

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

4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587775) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587775
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(COCC3CC3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17N3O2S/c1-23-17-19-15(14(8-18)16(21)20-17)13-6-4-12(5-7-13)10-22-9-11-2-3-11/h4-7,11H,2-3,9-10H2,1H3,(H,19,20,21)
InChIKeyWJQZWUOJPLVFLA-UHFFFAOYSA-N
XLogP2.96
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.96
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

2-methylsulfanyl-6-oxo-4-[4-(propoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587973
2-methylsulfanyl-6-oxo-4-[4-(prop-2-enoxymethyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587988
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
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-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
tert-butyl 4-[[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]methoxy]piperidine-1-carboxylate
CID 168588579
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
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587775) is 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(COCC3CC3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WJQZWUOJPLVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-23-17-19-15(14(8-18)16(21)20-17)13-6-4-12(5-7-13)10-22-9-11-2-3-11/h4-7,11H,2-3,9-10H2,1H3,(H,19,20,21).
What are the key properties of 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).