5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

C22H20N8 — CID 135272702

IUPAC5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4ccc(C)c(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8/c1-3-17-5-4-6-18(25-17)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)15-8-7-14(2)16(9-15)11-23/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27)
InChIKeyDCEGIZVNWPEHQD-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.17
Rot. Bonds5

About 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 135272702) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID135272702
Molecular FormulaC22H20N8
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4ccc(C)c(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8/c1-3-17-5-4-6-18(25-17)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)15-8-7-14(2)16(9-15)11-23/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27)
InChIKeyDCEGIZVNWPEHQD-UHFFFAOYSA-N
XLogP3.17
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 135272702) is 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4ccc(C)c(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is DCEGIZVNWPEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-3-17-5-4-6-18(25-17)12-30-13-21(28-29-30)20-10-19(26-22(24)27-20)15-8-7-14(2)16(9-15)11-23/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27).
What are the key properties of 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile?
5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 396.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 135272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).