N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide

C6H6N4O3 — CID 135509651

IUPACN-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide
SMILESO=CN/N=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N4O3/c11-3-9-8-2-4-1-7-6(13)10-5(4)12/h1-3H,(H,9,11)(H2,7,10,12,13)/b8-2+
InChIKeyCHDKLHSEMZKNNP-KRXBUXKQSA-N
MW182.14 g/mol
LogP-1.86
Rot. Bonds3

About N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide

N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide (PubChem CID 135509651) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide
PubChem CID135509651
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC NameN-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide
SMILESO=CN/N=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H6N4O3/c11-3-9-8-2-4-1-7-6(13)10-5(4)12/h1-3H,(H,9,11)(H2,7,10,12,13)/b8-2+
InChIKeyCHDKLHSEMZKNNP-KRXBUXKQSA-N
XLogP-1.86
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide?
The IUPAC name of N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide (CID 135509651) is N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide.
What is the SMILES notation for N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide?
The canonical SMILES for N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide is O=CN/N=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide?
The InChIKey is CHDKLHSEMZKNNP-KRXBUXKQSA-N. The full InChI is InChI=1S/C6H6N4O3/c11-3-9-8-2-4-1-7-6(13)10-5(4)12/h1-3H,(H,9,11)(H2,7,10,12,13)/b8-2+.
What are the key properties of N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide?
N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide has a molecular weight of 182.14 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]formamide is sourced from PubChem (CID 135509651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).