1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C18H30N4O3 — CID 3449775

IUPAC1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCN2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O3/c1-3-5-12-22-17(24)15(16(23)20-18(22)25)14(4-2)19-9-13-21-10-7-6-8-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+
InChIKeyQMPVPCNBQABJSP-XMHGGMMESA-N
MW350.46 g/mol
LogP1.73
Rot. Bonds8

About 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3449775) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3449775
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/CCN2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H30N4O3/c1-3-5-12-22-17(24)15(16(23)20-18(22)25)14(4-2)19-9-13-21-10-7-6-8-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+
InChIKeyQMPVPCNBQABJSP-XMHGGMMESA-N
XLogP1.73
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.73
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 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3449775) is 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/CCN2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is QMPVPCNBQABJSP-XMHGGMMESA-N. The full InChI is InChI=1S/C18H30N4O3/c1-3-5-12-22-17(24)15(16(23)20-18(22)25)14(4-2)19-9-13-21-10-7-6-8-11-21/h24H,3-13H2,1-2H3,(H,20,23,25)/b19-14+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 350.46 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3449775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).