2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine

C8H11N5O2 — CID 175045920

IUPAC2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine
SMILESC=CC(N=C(N)N)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H11N5O2/c1-2-5(11-7(9)10)13-4-3-6(14)12-8(13)15/h2-5H,1H2,(H4,9,10,11)(H,12,14,15)
InChIKeyNOSFVOCHVQDFDP-UHFFFAOYSA-N
MW209.21 g/mol
LogP-1.51
Rot. Bonds3

About 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine

2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine (PubChem CID 175045920) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine.

Molecular Properties

Compound Name2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine
PubChem CID175045920
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine
SMILESC=CC(N=C(N)N)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H11N5O2/c1-2-5(11-7(9)10)13-4-3-6(14)12-8(13)15/h2-5H,1H2,(H4,9,10,11)(H,12,14,15)
InChIKeyNOSFVOCHVQDFDP-UHFFFAOYSA-N
XLogP-1.51
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine?
The IUPAC name of 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine (CID 175045920) is 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine.
What is the SMILES notation for 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine?
The canonical SMILES for 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine is C=CC(N=C(N)N)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine?
The InChIKey is NOSFVOCHVQDFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c1-2-5(11-7(9)10)13-4-3-6(14)12-8(13)15/h2-5H,1H2,(H4,9,10,11)(H,12,14,15).
What are the key properties of 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine?
2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine has a molecular weight of 209.21 g/mol, XLogP of -1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dioxopyrimidin-1-yl)prop-2-enyl]guanidine is sourced from PubChem (CID 175045920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).