3-(pyrimidin-2-ylamino)propanenitrile

C7H8N4 — CID 131130388

IUPAC3-(pyrimidin-2-ylamino)propanenitrile
SMILESN#CCCNc1ncccn1
InChIInChI=1S/C7H8N4/c8-3-1-4-9-7-10-5-2-6-11-7/h2,5-6H,1,4H2,(H,9,10,11)
InChIKeyIOGBHTIEDYXFBH-UHFFFAOYSA-N
MW148.17 g/mol
LogP0.80
Rot. Bonds3

About 3-(pyrimidin-2-ylamino)propanenitrile

3-(pyrimidin-2-ylamino)propanenitrile (PubChem CID 131130388) has the molecular formula C7H8N4 and a molecular weight of 148.17 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(pyrimidin-2-ylamino)propanenitrile
PubChem CID131130388
Molecular FormulaC7H8N4
Molecular Weight148.17 g/mol
Exact Mass148.07
IUPAC Name3-(pyrimidin-2-ylamino)propanenitrile
SMILESN#CCCNc1ncccn1
InChIInChI=1S/C7H8N4/c8-3-1-4-9-7-10-5-2-6-11-7/h2,5-6H,1,4H2,(H,9,10,11)
InChIKeyIOGBHTIEDYXFBH-UHFFFAOYSA-N
XLogP0.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-2-ylamino)propanenitrile;hydrochloride
CID 139578245
3-[(5-propan-2-ylpyrimidin-2-yl)amino]propanenitrile
CID 116975684
N,N'-di(pyrimidin-2-yl)dodecane-1,12-diamine
CID 169229750
N-(2-iodoethyl)pyrimidin-2-amine
CID 122607356
3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile
CID 21443697
3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile
CID 116975727
3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile
CID 59564758
3-(2-iodoanilino)propanenitrile
CID 43082717
3-pyrimidin-2-ylpropanenitrile
CID 116998348
N-(3,3-difluoropropyl)pyrimidin-2-amine
CID 131114276
N-butylpyrimidin-2-amine;molecular hydrogen
CID 142213040
3-[3-(pyrimidin-2-ylamino)propylsulfanyl]pyrazine-2-carbonitrile
CID 133296744

Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylamino)propanenitrile?
The IUPAC name of 3-(pyrimidin-2-ylamino)propanenitrile (CID 131130388) is 3-(pyrimidin-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(pyrimidin-2-ylamino)propanenitrile?
The canonical SMILES for 3-(pyrimidin-2-ylamino)propanenitrile is N#CCCNc1ncccn1.
What is the InChIKey of 3-(pyrimidin-2-ylamino)propanenitrile?
The InChIKey is IOGBHTIEDYXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4/c8-3-1-4-9-7-10-5-2-6-11-7/h2,5-6H,1,4H2,(H,9,10,11).
What are the key properties of 3-(pyrimidin-2-ylamino)propanenitrile?
3-(pyrimidin-2-ylamino)propanenitrile has a molecular weight of 148.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylamino)propanenitrile is sourced from PubChem (CID 131130388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).