1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione

C18H21N3O3 — CID 663293

IUPAC1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(C)(C)n1c(O)c(/C=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O3/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-13-8-7-11-5-4-6-12(11)9-13/h7-10,23H,4-6H2,1-3H3,(H,20,22,24)/b19-10+
InChIKeyZNVLWHVGIGMDAE-VXLYETTFSA-N
MW327.38 g/mol
LogP2.24
Rot. Bonds2

About 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione

1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 663293) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID663293
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(C)(C)n1c(O)c(/C=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O3/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-13-8-7-11-5-4-6-12(11)9-13/h7-10,23H,4-6H2,1-3H3,(H,20,22,24)/b19-10+
InChIKeyZNVLWHVGIGMDAE-VXLYETTFSA-N
XLogP2.24
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.24
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-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione (CID 663293) is 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione is CC(C)(C)n1c(O)c(/C=N/c2ccc3c(c2)CCC3)c(=O)[nH]c1=O.
What is the InChIKey of 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZNVLWHVGIGMDAE-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)21-16(23)14(15(22)20-17(21)24)10-19-13-8-7-11-5-4-6-12(11)9-13/h7-10,23H,4-6H2,1-3H3,(H,20,22,24)/b19-10+.
What are the key properties of 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione?
1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2,3-dihydro-1H-inden-5-yliminomethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 663293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).