1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione

C13H17N5O3 — CID 155560736

IUPAC1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCn1ccnc1/C=N/O
InChIInChI=1S/C13H17N5O3/c1-10-8-12(19)16(2)13(20)18(10)6-3-5-17-7-4-14-11(17)9-15-21/h4,7-9,21H,3,5-6H2,1-2H3/b15-9+
InChIKeyXMNQRZPNIIGYLU-OQLLNIDSSA-N
MW291.31 g/mol
LogP-0.05
Rot. Bonds5

About 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione

1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 155560736) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione
PubChem CID155560736
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCn1ccnc1/C=N/O
InChIInChI=1S/C13H17N5O3/c1-10-8-12(19)16(2)13(20)18(10)6-3-5-17-7-4-14-11(17)9-15-21/h4,7-9,21H,3,5-6H2,1-2H3/b15-9+
InChIKeyXMNQRZPNIIGYLU-OQLLNIDSSA-N
XLogP-0.05
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione (CID 155560736) is 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCn1ccnc1/C=N/O.
What is the InChIKey of 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is XMNQRZPNIIGYLU-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-10-8-12(19)16(2)13(20)18(10)6-3-5-17-7-4-14-11(17)9-15-21/h4,7-9,21H,3,5-6H2,1-2H3/b15-9+.
What are the key properties of 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione?
1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 291.31 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 155560736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).