3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one

C20H23N5O — CID 58081295

IUPAC3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one
SMILESCc1cc(N)nc(C)c1CCC(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C20H23N5O/c1-13-11-19(21)22-14(2)17(13)9-10-18(26)20-15(3)25(24-23-20)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12H2,1-3H3,(H2,21,22)
InChIKeyIKUODCLZKBWVPL-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.04
Rot. Bonds6

About 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one

3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one (PubChem CID 58081295) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one
PubChem CID58081295
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one
SMILESCc1cc(N)nc(C)c1CCC(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C20H23N5O/c1-13-11-19(21)22-14(2)17(13)9-10-18(26)20-15(3)25(24-23-20)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12H2,1-3H3,(H2,21,22)
InChIKeyIKUODCLZKBWVPL-UHFFFAOYSA-N
XLogP3.04
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one (CID 58081295) is 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one is Cc1cc(N)nc(C)c1CCC(=O)c1nnn(Cc2ccccc2)c1C.
What is the InChIKey of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one?
The InChIKey is IKUODCLZKBWVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-11-19(21)22-14(2)17(13)9-10-18(26)20-15(3)25(24-23-20)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12H2,1-3H3,(H2,21,22).
What are the key properties of 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one?
3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one has a molecular weight of 349.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2,4-dimethyl-3-pyridinyl)-1-(1-benzyl-5-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 58081295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).