2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile

C11H16N4O — CID 106158675

IUPAC2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
SMILESCC(CO)CCCNc1nccc(C#N)n1
InChIInChI=1S/C11H16N4O/c1-9(8-16)3-2-5-13-11-14-6-4-10(7-12)15-11/h4,6,9,16H,2-3,5,8H2,1H3,(H,13,14,15)
InChIKeyXIGPYTLCFHTIRP-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.17
Rot. Bonds6

About 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile

2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile (PubChem CID 106158675) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
PubChem CID106158675
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
SMILESCC(CO)CCCNc1nccc(C#N)n1
InChIInChI=1S/C11H16N4O/c1-9(8-16)3-2-5-13-11-14-6-4-10(7-12)15-11/h4,6,9,16H,2-3,5,8H2,1H3,(H,13,14,15)
InChIKeyXIGPYTLCFHTIRP-UHFFFAOYSA-N
XLogP1.17
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile (CID 106158675) is 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile is CC(CO)CCCNc1nccc(C#N)n1.
What is the InChIKey of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is XIGPYTLCFHTIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-9(8-16)3-2-5-13-11-14-6-4-10(7-12)15-11/h4,6,9,16H,2-3,5,8H2,1H3,(H,13,14,15).
What are the key properties of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile?
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 106158675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).