2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile

C31H26N4O — CID 108774428

IUPAC2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile
SMILESCc1ccc(Cc2c(C)nc(C)nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H26N4O/c1-20-14-16-23(17-15-20)18-26-21(2)33-22(3)34-30(26)35-31-27(19-32)28(24-10-6-4-7-11-24)29(36-31)25-12-8-5-9-13-25/h4-17H,18H2,1-3H3,(H,33,34,35)
InChIKeyKLORMQWUWOYOHH-UHFFFAOYSA-N
MW470.58 g/mol
LogP7.53
Rot. Bonds6

About 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile

2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 108774428) has the molecular formula C31H26N4O and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID108774428
Molecular FormulaC31H26N4O
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC Name2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile
SMILESCc1ccc(Cc2c(C)nc(C)nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C31H26N4O/c1-20-14-16-23(17-15-20)18-26-21(2)33-22(3)34-30(26)35-31-27(19-32)28(24-10-6-4-7-11-24)29(36-31)25-12-8-5-9-13-25/h4-17H,18H2,1-3H3,(H,33,34,35)
InChIKeyKLORMQWUWOYOHH-UHFFFAOYSA-N
XLogP7.53
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile with MolForge

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Related Compounds

2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile
CID 108776475
2-[(3-ethoxyquinoxalin-2-yl)amino]-4,5-diphenylfuran-3-carbonitrile
CID 2324827
N-(3-cyano-4,5-diphenylfuran-2-yl)-4-methylbenzamide
CID 108757664
2,6-dimethyl-5-[(4-methylphenyl)methyl]-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779589
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802771
N-(3-cyano-4,5-diphenylfuran-2-yl)methanesulfonamide
CID 108781743
2-[(4-fluorophenyl)methylamino]-4,5-diphenylfuran-3-carbonitrile
CID 155812020
2-[(3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)amino]-4,5-diphenylfuran-3-carbonitrile
CID 108774406
ethyl 6-[(3-cyano-4,5-diphenylfuran-2-yl)amino]pyridazine-3-carboxylate
CID 108774402
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4,5-diphenylfuran-3-carbonitrile
CID 108774424
2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-4,5-diphenylfuran-3-carbonitrile
CID 108774400
N-(3-cyano-4,5-diphenylfuran-2-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 108757752

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile (CID 108774428) is 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile is Cc1ccc(Cc2c(C)nc(C)nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is KLORMQWUWOYOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O/c1-20-14-16-23(17-15-20)18-26-21(2)33-22(3)34-30(26)35-31-27(19-32)28(24-10-6-4-7-11-24)29(36-31)25-12-8-5-9-13-25/h4-17H,18H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile?
2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 470.58 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 108774428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).