2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid

C13H18N4O2 — CID 107475132

IUPAC2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1nnccc1C#N)C(=O)O
InChIInChI=1S/C13H18N4O2/c1-13(2,3)6-10(12(18)19)8-15-11-9(7-14)4-5-16-17-11/h4-5,10H,6,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXPBGFGUZXYYCEP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.90
Rot. Bonds5

About 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475132) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475132
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNc1nnccc1C#N)C(=O)O
InChIInChI=1S/C13H18N4O2/c1-13(2,3)6-10(12(18)19)8-15-11-9(7-14)4-5-16-17-11/h4-5,10H,6,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXPBGFGUZXYYCEP-UHFFFAOYSA-N
XLogP1.90
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
N-tert-butyl-2-[(4-cyanopyridazin-3-yl)amino]acetamide
CID 115356285
4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
2-[[(3-cyano-2-pyridinyl)amino]methyl]pentanoic acid
CID 65224477
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
CID 80508494
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509420
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
CID 80508044
3-[(2-methyl-2-phenylpropyl)amino]pyridazine-4-carbonitrile
CID 80515387
2-[(4-cyanopyridazin-3-yl)amino]-N-propylacetamide
CID 80509456
4,4-dimethyl-2-[(pyridin-4-ylamino)methyl]pentanoic acid
CID 107475108

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107475132) is 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNc1nnccc1C#N)C(=O)O.
What is the InChIKey of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is XPBGFGUZXYYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)6-10(12(18)19)8-15-11-9(7-14)4-5-16-17-11/h4-5,10H,6,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyanopyridazin-3-yl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).