2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

C32H34N4O2-2 — CID 21336105

IUPAC2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCC1(CC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C32H34N4O2/c1-5-32(6-2)35-22-12-8-10-18-20(14-16-24(36-32)26(18)22)28-29(37)27(30(28)38)19-13-15-23-25-17(19)9-7-11-21(25)33-31(3,4)34-23/h7-16,27-30,33-36H,5-6H2,1-4H3/q-2
InChIKeyLVKLBYXFBKWLIS-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.26
Rot. Bonds4

About 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate

2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (PubChem CID 21336105) has the molecular formula C32H34N4O2-2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
PubChem CID21336105
Molecular FormulaC32H34N4O2-2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
SMILESCCC1(CC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C32H34N4O2/c1-5-32(6-2)35-22-12-8-10-18-20(14-16-24(36-32)26(18)22)28-29(37)27(30(28)38)19-13-15-23-25-17(19)9-7-11-21(25)33-31(3,4)34-23/h7-16,27-30,33-36H,5-6H2,1-4H3/q-2
InChIKeyLVKLBYXFBKWLIS-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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Related Compounds

2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21135123
2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate
CID 22960287
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl]diazene
CID 146496958
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
2,2-diethyl-1,3-dihydroquinazolin-4-one
CID 12925301
2,2-dimethyl-1,3-dihydrobenzimidazol-4-amine
CID 70370110
6-methyl-4'-propylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]
CID 142944281
2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 59171464
diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate
CID 59078172
(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729373
2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 58828066
[2-methyl-6-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]-1,3-dihydroperimidin-2-yl]methanol
CID 139328130

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate (CID 21336105) is 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is CCC1(CC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(C)(C)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
The InChIKey is LVKLBYXFBKWLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-5-32(6-2)35-22-12-8-10-18-20(14-16-24(36-32)26(18)22)28-29(37)27(30(28)38)19-13-15-23-25-17(19)9-7-11-21(25)33-31(3,4)34-23/h7-16,27-30,33-36H,5-6H2,1-4H3/q-2.
What are the key properties of 2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate?
2-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-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-(2,2-diethyl-1,3-dihydroperimidin-6-yl)-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 21336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).