4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile

C12H18N4O — CID 112755216

IUPAC4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile
SMILESCCCC(CCO)CNc1ncncc1C#N
InChIInChI=1S/C12H18N4O/c1-2-3-10(4-5-17)7-15-12-11(6-13)8-14-9-16-12/h8-10,17H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyCVKLNTABFNYXJB-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.56
Rot. Bonds7

About 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile

4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile (PubChem CID 112755216) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile
PubChem CID112755216
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile
SMILESCCCC(CCO)CNc1ncncc1C#N
InChIInChI=1S/C12H18N4O/c1-2-3-10(4-5-17)7-15-12-11(6-13)8-14-9-16-12/h8-10,17H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyCVKLNTABFNYXJB-UHFFFAOYSA-N
XLogP1.56
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile (CID 112755216) is 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile is CCCC(CCO)CNc1ncncc1C#N.
What is the InChIKey of 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile?
The InChIKey is CVKLNTABFNYXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-3-10(4-5-17)7-15-12-11(6-13)8-14-9-16-12/h8-10,17H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile?
4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)pentylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 112755216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).