3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile

C13H20N4O2 — CID 80514396

IUPAC3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCC(C)(O)CO)c(C#N)c1CC
InChIInChI=1S/C13H20N4O2/c1-4-9-10(6-14)12(17-16-11(9)5-2)15-7-13(3,19)8-18/h18-19H,4-5,7-8H2,1-3H3,(H,15,17)
InChIKeySRTPMPNBFGOTTM-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.63
Rot. Bonds6

About 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile

3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80514396) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80514396
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCC(C)(O)CO)c(C#N)c1CC
InChIInChI=1S/C13H20N4O2/c1-4-9-10(6-14)12(17-16-11(9)5-2)15-7-13(3,19)8-18/h18-19H,4-5,7-8H2,1-3H3,(H,15,17)
InChIKeySRTPMPNBFGOTTM-UHFFFAOYSA-N
XLogP0.63
TPSA102.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-diethyl-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbonitrile
CID 103757052
3-[(2,2-difluoro-3-hydroxypropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 104858530
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-2,2-dimethylpropanoic acid
CID 115427688
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
5,6-diethyl-3-[(3-ethyl-2-hydroxypentyl)amino]pyridazine-4-carbonitrile
CID 103756843
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
CID 80527134
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
methyl 2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]acetate
CID 80509437
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N-methylacetamide
CID 80509499
5,6-diethyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazine-4-carbonitrile
CID 114749570
3-(2-cyclohexylethylamino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504469
4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
CID 80508019

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile (CID 80514396) is 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCC(C)(O)CO)c(C#N)c1CC.
What is the InChIKey of 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is SRTPMPNBFGOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-9-10(6-14)12(17-16-11(9)5-2)15-7-13(3,19)8-18/h18-19H,4-5,7-8H2,1-3H3,(H,15,17).
What are the key properties of 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxy-2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).