2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile

C12H18N4O — CID 114097995

IUPAC2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile
SMILESCC(C)COCCCNc1nccc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-15-6-4-11(8-13)16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,15,16)
InChIKeyMLXYEQFMDKPHPE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.82
Rot. Bonds7

About 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile

2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile (PubChem CID 114097995) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile
PubChem CID114097995
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile
SMILESCC(C)COCCCNc1nccc(C#N)n1
InChIInChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-15-6-4-11(8-13)16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,15,16)
InChIKeyMLXYEQFMDKPHPE-UHFFFAOYSA-N
XLogP1.82
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutylamino)pyrimidine-4-carbonitrile
CID 107543385
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
CID 106158675
2-(2-cyclopentyloxyethylamino)pyrimidine-4-carbonitrile
CID 107544548
2-[2-(2-hydroxyethoxy)ethylamino]pyrimidine-4-carbonitrile
CID 107544340
2-(6-hydroxyhexylamino)pyrimidine-4-carbonitrile
CID 107848947
3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
CID 114097998
2-[2-(propan-2-ylamino)ethoxy]pyrimidine-4-carbonitrile
CID 107553105
2-(3-hydroxypentylamino)pyrimidine-4-carbonitrile
CID 107545274
5-[(4-cyanopyrimidin-2-yl)amino]pentanoic acid
CID 107542986
6-methyl-2-[3-(2-methylpropoxy)propylamino]pyridine-3-carbonitrile
CID 103801614
2-N,4-N,6-N-tris[4-(2-methylpropoxy)butyl]-1,3,5-triazine-2,4,6-triamine
CID 54044643
2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidine-4-carbonitrile
CID 107552672

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile (CID 114097995) is 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile is CC(C)COCCCNc1nccc(C#N)n1.
What is the InChIKey of 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile?
The InChIKey is MLXYEQFMDKPHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10(2)9-17-7-3-5-14-12-15-6-4-11(8-13)16-12/h4,6,10H,3,5,7,9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile?
2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropoxy)propylamino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 114097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).