acetylene;4-aminopyrimidine-5-carbonitrile

C7H6N4 — CID 142135145

IUPACacetylene;4-aminopyrimidine-5-carbonitrile
SMILESC#C.N#Cc1cncnc1N
InChIInChI=1S/C5H4N4.C2H2/c6-1-4-2-8-3-9-5(4)7;1-2/h2-3H,(H2,7,8,9);1-2H
InChIKeyBWXMFVFBKGOAFI-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.18
Rot. Bonds

About acetylene;4-aminopyrimidine-5-carbonitrile

acetylene;4-aminopyrimidine-5-carbonitrile (PubChem CID 142135145) has the molecular formula C7H6N4 and a molecular weight of 146.15 g/mol. Its IUPAC name is acetylene;4-aminopyrimidine-5-carbonitrile.

Molecular Properties

Compound Nameacetylene;4-aminopyrimidine-5-carbonitrile
PubChem CID142135145
Molecular FormulaC7H6N4
Molecular Weight146.15 g/mol
Exact Mass146.06
IUPAC Nameacetylene;4-aminopyrimidine-5-carbonitrile
SMILESC#C.N#Cc1cncnc1N
InChIInChI=1S/C5H4N4.C2H2/c6-1-4-2-8-3-9-5(4)7;1-2/h2-3H,(H2,7,8,9);1-2H
InChIKeyBWXMFVFBKGOAFI-UHFFFAOYSA-N
XLogP0.18
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-but-1-ynylpyrimidin-4-amine
CID 164867669
chloromethane;4-chloropyrimidine-5-carbonitrile;ethane
CID 160597687
7-aminoquinazoline-5-carbonitrile
CID 177323436
acetylene;5-N-methylpyrimidine-4,5-diamine
CID 143435475
7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
CID 174939516
4-aminopyrimidine-5-thiol
CID 91218144
1-(5-aminopyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 112594849
4-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-carbonitrile
CID 97290557
5-amino-4-chloropyridine-3-carbonitrile
CID 99981294
4-amino-2-(dimethylamino)pyrimidine-5-carbonitrile
CID 53407869
4-[[4-(aminomethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 112755989
2-aminopyridine-3-carbonitrile;ethane
CID 144683018

Frequently Asked Questions

What is the IUPAC name of acetylene;4-aminopyrimidine-5-carbonitrile?
The IUPAC name of acetylene;4-aminopyrimidine-5-carbonitrile (CID 142135145) is acetylene;4-aminopyrimidine-5-carbonitrile.
What is the SMILES notation for acetylene;4-aminopyrimidine-5-carbonitrile?
The canonical SMILES for acetylene;4-aminopyrimidine-5-carbonitrile is C#C.N#Cc1cncnc1N.
What is the InChIKey of acetylene;4-aminopyrimidine-5-carbonitrile?
The InChIKey is BWXMFVFBKGOAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4.C2H2/c6-1-4-2-8-3-9-5(4)7;1-2/h2-3H,(H2,7,8,9);1-2H.
What are the key properties of acetylene;4-aminopyrimidine-5-carbonitrile?
acetylene;4-aminopyrimidine-5-carbonitrile has a molecular weight of 146.15 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-aminopyrimidine-5-carbonitrile is sourced from PubChem (CID 142135145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).