N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide

C19H22FN5O — CID 50749161

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCc1cc(C)n2nc(CN(C(=O)CC(C)C)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C19H22FN5O/c1-12(2)9-18(26)24(16-7-5-15(20)6-8-16)11-17-22-19-21-13(3)10-14(4)25(19)23-17/h5-8,10,12H,9,11H2,1-4H3
InChIKeyYKDRPIULDMOHKY-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.46
Rot. Bonds5

About N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide

N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide (PubChem CID 50749161) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide
PubChem CID50749161
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide
SMILESCc1cc(C)n2nc(CN(C(=O)CC(C)C)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C19H22FN5O/c1-12(2)9-18(26)24(16-7-5-15(20)6-8-16)11-17-22-19-21-13(3)10-14(4)25(19)23-17/h5-8,10,12H,9,11H2,1-4H3
InChIKeyYKDRPIULDMOHKY-UHFFFAOYSA-N
XLogP3.46
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide (CID 50749161) is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide is Cc1cc(C)n2nc(CN(C(=O)CC(C)C)c3ccc(F)cc3)nc2n1.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide?
The InChIKey is YKDRPIULDMOHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-12(2)9-18(26)24(16-7-5-15(20)6-8-16)11-17-22-19-21-13(3)10-14(4)25(19)23-17/h5-8,10,12H,9,11H2,1-4H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide has a molecular weight of 355.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 50749161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).