4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile

C8H7N5 — CID 155564399

IUPAC4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile
SMILESC#CCNc1ncc(C#N)c(N)n1
InChIInChI=1S/C8H7N5/c1-2-3-11-8-12-5-6(4-9)7(10)13-8/h1,5H,3H2,(H3,10,11,12,13)
InChIKeyITONLPRIDMDWMU-UHFFFAOYSA-N
MW173.18 g/mol
LogP-0.02
Rot. Bonds2

About 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile

4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile (PubChem CID 155564399) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile
PubChem CID155564399
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile
SMILESC#CCNc1ncc(C#N)c(N)n1
InChIInChI=1S/C8H7N5/c1-2-3-11-8-12-5-6(4-9)7(10)13-8/h1,5H,3H2,(H3,10,11,12,13)
InChIKeyITONLPRIDMDWMU-UHFFFAOYSA-N
XLogP-0.02
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile (CID 155564399) is 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile is C#CCNc1ncc(C#N)c(N)n1.
What is the InChIKey of 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile?
The InChIKey is ITONLPRIDMDWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-2-3-11-8-12-5-6(4-9)7(10)13-8/h1,5H,3H2,(H3,10,11,12,13).
What are the key properties of 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile?
4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile has a molecular weight of 173.18 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(prop-2-ynylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155564399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).