2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile

C12H18N4O — CID 107552093

IUPAC2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
SMILESCC(C)(C)CC(O)CNc1nccc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-12(2,3)6-10(17)8-15-11-14-5-4-9(7-13)16-11/h4-5,10,17H,6,8H2,1-3H3,(H,14,15,16)
InChIKeyDVWBEYCLPDILLZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile

2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile (PubChem CID 107552093) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
PubChem CID107552093
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile
SMILESCC(C)(C)CC(O)CNc1nccc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-12(2,3)6-10(17)8-15-11-14-5-4-9(7-13)16-11/h4-5,10,17H,6,8H2,1-3H3,(H,14,15,16)
InChIKeyDVWBEYCLPDILLZ-UHFFFAOYSA-N
XLogP1.56
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxypentylamino)pyrimidine-4-carbonitrile
CID 107545274
2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidine-4-carbonitrile
CID 107552672
2-(4-hydroxypentan-2-ylamino)pyrimidine-4-carbonitrile
CID 107545092
4,4-dimethyl-1-[[2-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 107159619
2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
4-[(4-cyanopyrimidin-2-yl)amino]-3-methoxybutanoic acid
CID 107543201
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-4-carbonitrile
CID 106185915
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carbonitrile
CID 107544433
2-(2-methylpentan-2-ylamino)pyrimidine-4-carbonitrile
CID 107545205
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyrimidine-4-carbonitrile
CID 106254224
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
CID 106158675

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile (CID 107552093) is 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile is CC(C)(C)CC(O)CNc1nccc(C#N)n1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is DVWBEYCLPDILLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-12(2,3)6-10(17)8-15-11-14-5-4-9(7-13)16-11/h4-5,10,17H,6,8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile?
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).