1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C20H25N3O3 — CID 3816435

IUPAC1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O3/c1-3-5-11-23-19(25)17(18(24)22-20(23)26)16(4-2)21-15-10-9-13-7-6-8-14(13)12-15/h9-10,12,25H,3-8,11H2,1-2H3,(H,22,24,26)/b21-16+
InChIKeyFAFOMJKBYSILRB-LTGZKZEYSA-N
MW355.44 g/mol
LogP3.06
Rot. Bonds6

About 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3816435) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3816435
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N3O3/c1-3-5-11-23-19(25)17(18(24)22-20(23)26)16(4-2)21-15-10-9-13-7-6-8-14(13)12-15/h9-10,12,25H,3-8,11H2,1-2H3,(H,22,24,26)/b21-16+
InChIKeyFAFOMJKBYSILRB-LTGZKZEYSA-N
XLogP3.06
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3816435) is 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is FAFOMJKBYSILRB-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-5-11-23-19(25)17(18(24)22-20(23)26)16(4-2)21-15-10-9-13-7-6-8-14(13)12-15/h9-10,12,25H,3-8,11H2,1-2H3,(H,22,24,26)/b21-16+.
What are the key properties of 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 355.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3816435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).