5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione

C9H13N3O3 — CID 602866

IUPAC5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/b10-4+
InChIKeyCDZVOQYQFSHZLN-ONNFQVAWSA-N
MW211.22 g/mol
LogP-0.01
Rot. Bonds3

About 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione

5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 602866) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID602866
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCC(C)/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/b10-4+
InChIKeyCDZVOQYQFSHZLN-ONNFQVAWSA-N
XLogP-0.01
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione (CID 602866) is 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione is CCC(C)/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is CDZVOQYQFSHZLN-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-3-5(2)10-4-6-7(13)11-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/b10-4+.
What are the key properties of 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione?
5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 211.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 602866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).