2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile

C26H25N5 — CID 118857250

IUPAC2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(C#N)cc(C#N)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C26H25N5/c1-24(2)20-9-7-16(11-21(20)25(3,4)26(24,5)6)22-10-8-17(15-29-22)23-30-18(13-27)12-19(14-28)31-23/h7-12,15H,1-6H3
InChIKeyDZQGVZZGIPDNDC-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.54
Rot. Bonds2

About 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile (PubChem CID 118857250) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile.

Molecular Properties

Compound Name2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile
PubChem CID118857250
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC Name2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(C#N)cc(C#N)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C26H25N5/c1-24(2)20-9-7-16(11-21(20)25(3,4)26(24,5)6)22-10-8-17(15-29-22)23-30-18(13-27)12-19(14-28)31-23/h7-12,15H,1-6H3
InChIKeyDZQGVZZGIPDNDC-UHFFFAOYSA-N
XLogP5.54
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile?
The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile (CID 118857250) is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile.
What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile?
The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile is CC1(C)c2ccc(-c3ccc(-c4nc(C#N)cc(C#N)n4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile?
The InChIKey is DZQGVZZGIPDNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-24(2)20-9-7-16(11-21(20)25(3,4)26(24,5)6)22-10-8-17(15-29-22)23-30-18(13-27)12-19(14-28)31-23/h7-12,15H,1-6H3.
What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile?
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile is sourced from PubChem (CID 118857250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).