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

C30H30N4O2-2 — CID 20670633

IUPAC2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESCC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(C)N7)C4[O-])c(c23)N1
InChIInChI=1S/C30H30N4O2/c1-29(2)31-19-9-5-7-15-11-13-17(25(33-29)21(15)19)23-27(35)24(28(23)36)18-14-12-16-8-6-10-20-22(16)26(18)34-30(3,4)32-20/h5-14,23-24,27-28,31-34H,1-4H3/q-2
InChIKeyPHYVQPWHNQFWMV-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.48
Rot. Bonds2

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

2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (PubChem CID 20670633) has the molecular formula C30H30N4O2-2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
PubChem CID20670633
Molecular FormulaC30H30N4O2-2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
SMILESCC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(C)N7)C4[O-])c(c23)N1
InChIInChI=1S/C30H30N4O2/c1-29(2)31-19-9-5-7-15-11-13-17(25(33-29)21(15)19)23-27(35)24(28(23)36)18-14-12-16-8-6-10-20-22(16)26(18)34-30(3,4)32-20/h5-14,23-24,27-28,31-34H,1-4H3/q-2
InChIKeyPHYVQPWHNQFWMV-UHFFFAOYSA-N
XLogP4.48
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate (CID 20670633) is 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is CC1(C)Nc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5NC(C)(C)N7)C4[O-])c(c23)N1.
What is the InChIKey of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
The InChIKey is PHYVQPWHNQFWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-29(2)31-19-9-5-7-15-11-13-17(25(33-29)21(15)19)23-27(35)24(28(23)36)18-14-12-16-8-6-10-20-22(16)26(18)34-30(3,4)32-20/h5-14,23-24,27-28,31-34H,1-4H3/q-2.
What are the key properties of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate?
2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate has a molecular weight of 478.60 g/mol, XLogP of 4.48, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 20670633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).