4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C28H41N3O3S — CID 168588732

IUPAC4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCCCCCCCC
InChIInChI=1S/C28H41N3O3S/c1-4-6-8-10-12-14-18-33-24-17-16-22(20-25(24)34-19-15-13-11-9-7-5-2)26-23(21-29)27(32)31-28(30-26)35-3/h16-17,20H,4-15,18-19H2,1-3H3,(H,30,31,32)
InChIKeyHCQKWYUMCXZSRV-UHFFFAOYSA-N
MW499.72 g/mol
LogP7.51
Rot. Bonds18

About 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588732) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588732
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCCCCCCCC
InChIInChI=1S/C28H41N3O3S/c1-4-6-8-10-12-14-18-33-24-17-16-22(20-25(24)34-19-15-13-11-9-7-5-2)26-23(21-29)27(32)31-28(30-26)35-3/h16-17,20H,4-15,18-19H2,1-3H3,(H,30,31,32)
InChIKeyHCQKWYUMCXZSRV-UHFFFAOYSA-N
XLogP7.51
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590004
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-[3-chloro-4-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588074
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588066
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588732) is 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCCCCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OCCCCCCCC.
What is the InChIKey of 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HCQKWYUMCXZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-4-6-8-10-12-14-18-33-24-17-16-22(20-25(24)34-19-15-13-11-9-7-5-2)26-23(21-29)27(32)31-28(30-26)35-3/h16-17,20H,4-15,18-19H2,1-3H3,(H,30,31,32).
What are the key properties of 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 499.72 g/mol, XLogP of 7.51, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).