2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile

C11H16N4O2 — CID 106254224

IUPAC2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
SMILESCOCCC(C)(O)CNc1nccc(C#N)n1
InChIInChI=1S/C11H16N4O2/c1-11(16,4-6-17-2)8-14-10-13-5-3-9(7-12)15-10/h3,5,16H,4,6,8H2,1-2H3,(H,13,14,15)
InChIKeyPZTOSPQXJSJKBL-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.55
Rot. Bonds6

About 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile (PubChem CID 106254224) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
PubChem CID106254224
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
SMILESCOCCC(C)(O)CNc1nccc(C#N)n1
InChIInChI=1S/C11H16N4O2/c1-11(16,4-6-17-2)8-14-10-13-5-3-9(7-12)15-10/h3,5,16H,4,6,8H2,1-2H3,(H,13,14,15)
InChIKeyPZTOSPQXJSJKBL-UHFFFAOYSA-N
XLogP0.55
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyridazine-4-carbonitrile
CID 106254321
2-[(1-methoxy-2-methylpropan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107545203
2-(2-methylpentan-2-ylamino)pyrimidine-4-carbonitrile
CID 107545205
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-4-carbonitrile
CID 106185915
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
2-[2-(2-hydroxyethoxy)ethylamino]pyrimidine-4-carbonitrile
CID 107544340
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
CID 107552093
2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidine-4-carbonitrile
CID 107552672
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
4-methoxy-2-methyl-1-[(3-methylpyrazin-2-yl)amino]butan-2-ol
CID 106253528
4-methoxy-2-methyl-1-[(3-methyl-2-pyridinyl)amino]butan-2-ol
CID 106253494
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile (CID 106254224) is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile is COCCC(C)(O)CNc1nccc(C#N)n1.
What is the InChIKey of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is PZTOSPQXJSJKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-11(16,4-6-17-2)8-14-10-13-5-3-9(7-12)15-10/h3,5,16H,4,6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile?
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 106254224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).