3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile

C22H20N8O — CID 135272694

IUPAC3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8O/c1-3-15-7-5-8-16(25-15)12-30-13-20(28-29-30)19-10-18(26-22(24)27-19)17-9-4-6-14(11-23)21(17)31-2/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27)
InChIKeyBKWDYKGQYKWYIY-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.87
Rot. Bonds6

About 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile

3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 135272694) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
PubChem CID135272694
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8O/c1-3-15-7-5-8-16(25-15)12-30-13-20(28-29-30)19-10-18(26-22(24)27-19)17-9-4-6-14(11-23)21(17)31-2/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27)
InChIKeyBKWDYKGQYKWYIY-UHFFFAOYSA-N
XLogP2.87
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile (CID 135272694) is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4OC)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is BKWDYKGQYKWYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-3-15-7-5-8-16(25-15)12-30-13-20(28-29-30)19-10-18(26-22(24)27-19)17-9-4-6-14(11-23)21(17)31-2/h4-10,13H,3,12H2,1-2H3,(H2,24,26,27).
What are the key properties of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile?
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 135272694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).