3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide

C18H22N6O — CID 166237037

IUPAC3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide
SMILESCc1nc(NCc2cccc(NC(=O)CC(C)C)c2)cc2nncn12
InChIInChI=1S/C18H22N6O/c1-12(2)7-18(25)22-15-6-4-5-14(8-15)10-19-16-9-17-23-20-11-24(17)13(3)21-16/h4-6,8-9,11-12,19H,7,10H2,1-3H3,(H,22,25)
InChIKeyJYCCPJUSZIDTKH-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.03
Rot. Bonds6

About 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide

3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide (PubChem CID 166237037) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide
PubChem CID166237037
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide
SMILESCc1nc(NCc2cccc(NC(=O)CC(C)C)c2)cc2nncn12
InChIInChI=1S/C18H22N6O/c1-12(2)7-18(25)22-15-6-4-5-14(8-15)10-19-16-9-17-23-20-11-24(17)13(3)21-16/h4-6,8-9,11-12,19H,7,10H2,1-3H3,(H,22,25)
InChIKeyJYCCPJUSZIDTKH-UHFFFAOYSA-N
XLogP3.03
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide with MolForge

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Related Compounds

N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide
CID 43601133
4-[[3-(3-methylbutanoylamino)phenyl]methylamino]pyridine-3-carboxamide
CID 133468780
N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide
CID 120589998
3-methyl-N-[3-[[(3-propan-2-yloxypyrazin-2-yl)amino]methyl]phenyl]butanamide
CID 133468788
N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
3,4,4-trimethyl-N-[3-(methylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119440969
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433
3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
N-[3-[[(2-methoxy-2-phenylacetyl)amino]methyl]phenyl]-3-methylbutanamide
CID 60589103
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide (CID 166237037) is 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide is Cc1nc(NCc2cccc(NC(=O)CC(C)C)c2)cc2nncn12.
What is the InChIKey of 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide?
The InChIKey is JYCCPJUSZIDTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)7-18(25)22-15-6-4-5-14(8-15)10-19-16-9-17-23-20-11-24(17)13(3)21-16/h4-6,8-9,11-12,19H,7,10H2,1-3H3,(H,22,25).
What are the key properties of 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide?
3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide has a molecular weight of 338.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[(5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 166237037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).