5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C18H21N3O4 — CID 3250649

IUPAC5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC/C(=N\CC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h3-5,7-8,13,23H,2,6,9-11H2,1H3,(H,20,22,24)/b19-14+
InChIKeyQPEIMCBWSLGBSV-XMHGGMMESA-N
MW343.38 g/mol
LogP1.61
Rot. Bonds5

About 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 3250649) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID3250649
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCC/C(=N\CC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h3-5,7-8,13,23H,2,6,9-11H2,1H3,(H,20,22,24)/b19-14+
InChIKeyQPEIMCBWSLGBSV-XMHGGMMESA-N
XLogP1.61
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 3250649) is 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CC/C(=N\CC1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is QPEIMCBWSLGBSV-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-14(19-11-13-9-6-10-25-13)15-16(22)20-18(24)21(17(15)23)12-7-4-3-5-8-12/h3-5,7-8,13,23H,2,6,9-11H2,1H3,(H,20,22,24)/b19-14+.
What are the key properties of 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 343.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 3250649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).