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

C30H22N4O6-2 — CID 59171464

IUPAC2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESO=CC1(C=O)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C=O)(C=O)N7)C4[O-])c(c23)N1
InChIInChI=1S/C30H22N4O6/c35-11-29(12-36)31-19-5-1-3-15-7-9-17(25(33-29)21(15)19)23-27(39)24(28(23)40)18-10-8-16-4-2-6-20-22(16)26(18)34-30(13-37,14-38)32-20/h1-14,23-24,27-28,31-34H/q-2
InChIKeyCHFFLSPLUISLIC-UHFFFAOYSA-N
MW534.53 g/mol
LogP1.19
Rot. Bonds6

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

2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (PubChem CID 59171464) has the molecular formula C30H22N4O6-2 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
PubChem CID59171464
Molecular FormulaC30H22N4O6-2
Molecular Weight534.53 g/mol
Exact Mass534.16
IUPAC Name2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESO=CC1(C=O)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C=O)(C=O)N7)C4[O-])c(c23)N1
InChIInChI=1S/C30H22N4O6/c35-11-29(12-36)31-19-5-1-3-15-7-9-17(25(33-29)21(15)19)23-27(39)24(28(23)40)18-10-8-16-4-2-6-20-22(16)26(18)34-30(13-37,14-38)32-20/h1-14,23-24,27-28,31-34H/q-2
InChIKeyCHFFLSPLUISLIC-UHFFFAOYSA-N
XLogP1.19
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 58828066
2-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-[9-[3-[9-[3-(3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-2,4-dioxidocyclobutyl]-3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-2-oxido-4-oxocyclobutyl]-3',5'-dimethylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]cyclobutane-1,3-diolate
CID 167366415
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate
CID 154619553
2,4-bis[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]cyclobutane-1,3-diolate
CID 153294125
2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21336105
2-methyl-2-(3-nitrophenyl)-1,3-dihydroperimidine
CID 169490577
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
[4-[3-[9-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 130346367
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 91463744
2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate
CID 22960287
2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobutane-1,3-dione
CID 90732046

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (CID 59171464) is 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is O=CC1(C=O)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C=O)(C=O)N7)C4[O-])c(c23)N1.
What is the InChIKey of 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The InChIKey is CHFFLSPLUISLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O6/c35-11-29(12-36)31-19-5-1-3-15-7-9-17(25(33-29)21(15)19)23-27(39)24(28(23)40)18-10-8-16-4-2-6-20-22(16)26(18)34-30(13-37,14-38)32-20/h1-14,23-24,27-28,31-34H/q-2.
What are the key properties of 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate has a molecular weight of 534.53 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 59171464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).