2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate

C32H34N4O2-2 — CID 20670635

IUPAC2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESCCC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(CC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C32H34N4O2/c1-5-31(3)33-21-11-7-9-17-13-15-19(27(35-31)23(17)21)25-29(37)26(30(25)38)20-16-14-18-10-8-12-22-24(18)28(20)36-32(4,6-2)34-22/h7-16,25-26,29-30,33-36H,5-6H2,1-4H3/q-2
InChIKeyQJYQTHOAUFBRLE-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.26
Rot. Bonds4

About 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate

2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (PubChem CID 20670635) has the molecular formula C32H34N4O2-2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
PubChem CID20670635
Molecular FormulaC32H34N4O2-2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESCCC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(CC)N7)C4[O-])c(c23)N1
InChIInChI=1S/C32H34N4O2/c1-5-31(3)33-21-11-7-9-17-13-15-19(27(35-31)23(17)21)25-29(37)26(30(25)38)20-16-14-18-10-8-12-22-24(18)28(20)36-32(4,6-2)34-22/h7-16,25-26,29-30,33-36H,5-6H2,1-4H3/q-2
InChIKeyQJYQTHOAUFBRLE-UHFFFAOYSA-N
XLogP5.26
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (CID 20670635) is 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is CCC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(CC)N7)C4[O-])c(c23)N1.
What is the InChIKey of 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The InChIKey is QJYQTHOAUFBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-5-31(3)33-21-11-7-9-17-13-15-19(27(35-31)23(17)21)25-29(37)26(30(25)38)20-16-14-18-10-8-12-22-24(18)28(20)36-32(4,6-2)34-22/h7-16,25-26,29-30,33-36H,5-6H2,1-4H3/q-2.
What are the key properties of 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate has a molecular weight of 506.65 g/mol, XLogP of 5.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-ethyl-2-methyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 20670635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).