1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea

C31H26N8O — CID 87760393

IUPAC1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea
SMILESCC1=C(C#N)C(c2cccc(NC(=O)Nc3cccc(C4C(C#N)=C(C)NC(C)=C4C#N)c3)c2)C(C#N)=C(C)N1
InChIInChI=1S/C31H26N8O/c1-17-25(13-32)29(26(14-33)18(2)36-17)21-7-5-9-23(11-21)38-31(40)39-24-10-6-8-22(12-24)30-27(15-34)19(3)37-20(4)28(30)16-35/h5-12,29-30,36-37H,1-4H3,(H2,38,39,40)
InChIKeyUVIPSIWDZUVKQU-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.89
Rot. Bonds4

About 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea

1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea (PubChem CID 87760393) has the molecular formula C31H26N8O and a molecular weight of 526.60 g/mol. Its IUPAC name is 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea
PubChem CID87760393
Molecular FormulaC31H26N8O
Molecular Weight526.60 g/mol
Exact Mass526.22
IUPAC Name1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea
SMILESCC1=C(C#N)C(c2cccc(NC(=O)Nc3cccc(C4C(C#N)=C(C)NC(C)=C4C#N)c3)c2)C(C#N)=C(C)N1
InChIInChI=1S/C31H26N8O/c1-17-25(13-32)29(26(14-33)18(2)36-17)21-7-5-9-23(11-21)38-31(40)39-24-10-6-8-22(12-24)30-27(15-34)19(3)37-20(4)28(30)16-35/h5-12,29-30,36-37H,1-4H3,(H2,38,39,40)
InChIKeyUVIPSIWDZUVKQU-UHFFFAOYSA-N
XLogP5.89
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea?
The IUPAC name of 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea (CID 87760393) is 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea?
The canonical SMILES for 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea is CC1=C(C#N)C(c2cccc(NC(=O)Nc3cccc(C4C(C#N)=C(C)NC(C)=C4C#N)c3)c2)C(C#N)=C(C)N1.
What is the InChIKey of 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea?
The InChIKey is UVIPSIWDZUVKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O/c1-17-25(13-32)29(26(14-33)18(2)36-17)21-7-5-9-23(11-21)38-31(40)39-24-10-6-8-22(12-24)30-27(15-34)19(3)37-20(4)28(30)16-35/h5-12,29-30,36-37H,1-4H3,(H2,38,39,40).
What are the key properties of 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea?
1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 5.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea is sourced from PubChem (CID 87760393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).