1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile

C38H28N6O2S2 — CID 11467992

IUPAC1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccccc2)n(CCSSCCn2c(-c3ccccc3)nc(-c3ccccc3)c(C#N)c2=O)c1=O
InChIInChI=1S/C38H28N6O2S2/c39-25-31-33(27-13-5-1-6-14-27)41-35(29-17-9-3-10-18-29)43(37(31)45)21-23-47-48-24-22-44-36(30-19-11-4-12-20-30)42-34(32(26-40)38(44)46)28-15-7-2-8-16-28/h1-20H,21-24H2
InChIKeyVSAHYWPNMFGVQC-UHFFFAOYSA-N
MW664.82 g/mol
LogP7.29
Rot. Bonds11

About 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile

1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile (PubChem CID 11467992) has the molecular formula C38H28N6O2S2 and a molecular weight of 664.82 g/mol. Its IUPAC name is 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile
PubChem CID11467992
Molecular FormulaC38H28N6O2S2
Molecular Weight664.82 g/mol
Exact Mass664.17
IUPAC Name1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2ccccc2)n(CCSSCCn2c(-c3ccccc3)nc(-c3ccccc3)c(C#N)c2=O)c1=O
InChIInChI=1S/C38H28N6O2S2/c39-25-31-33(27-13-5-1-6-14-27)41-35(29-17-9-3-10-18-29)43(37(31)45)21-23-47-48-24-22-44-36(30-19-11-4-12-20-30)42-34(32(26-40)38(44)46)28-15-7-2-8-16-28/h1-20H,21-24H2
InChIKeyVSAHYWPNMFGVQC-UHFFFAOYSA-N
XLogP7.29
TPSA117.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-butyl-2-oxo-4-phenylpyrimidine-5-carbonitrile
CID 101421017
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 102521339
3-amino-5-oxo-7-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,6-dicarbonitrile
CID 1285614
6-amino-1-(2-methylphenyl)-2-oxo-4-phenylpyrimidine-5-carbonitrile
CID 73292300
2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
CID 155463734
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
6-amino-1-naphthalen-1-yl-2-oxo-4-phenylpyrimidine-5-carbonitrile;methanol
CID 139093032
3-benzoyl-5-oxo-1,7-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 11661659
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
5-amino-2-methyl-6-phenylpyridine-3,4-dicarbonitrile
CID 71323044
7-oxo-5-phenyl-6-prop-2-ynyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90420023

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile (CID 11467992) is 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccccc2)n(CCSSCCn2c(-c3ccccc3)nc(-c3ccccc3)c(C#N)c2=O)c1=O.
What is the InChIKey of 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile?
The InChIKey is VSAHYWPNMFGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6O2S2/c39-25-31-33(27-13-5-1-6-14-27)41-35(29-17-9-3-10-18-29)43(37(31)45)21-23-47-48-24-22-44-36(30-19-11-4-12-20-30)42-34(32(26-40)38(44)46)28-15-7-2-8-16-28/h1-20H,21-24H2.
What are the key properties of 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile?
1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile has a molecular weight of 664.82 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 11467992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).