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

C30H32N4O2 — CID 20670634

IUPAC2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
SMILESCC1(C)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C)(C)N7)C4O)c(c23)N1
InChIInChI=1S/C30H32N4O2/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/h5-14,23-24,27-28,31-36H,1-4H3
InChIKeyXMXWLDGMKVZCJA-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.74
Rot. Bonds2

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

2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol (PubChem CID 20670634) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
PubChem CID20670634
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
SMILESCC1(C)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C)(C)N7)C4O)c(c23)N1
InChIInChI=1S/C30H32N4O2/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/h5-14,23-24,27-28,31-36H,1-4H3
InChIKeyXMXWLDGMKVZCJA-UHFFFAOYSA-N
XLogP5.74
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.61
LogP ≤ 55.74
H-Bond Donors ≤ 56
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(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol (CID 20670634) is 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol is CC1(C)Nc2cccc3ccc(C4C(O)C(c5ccc6cccc7c6c5NC(C)(C)N7)C4O)c(c23)N1.
What is the InChIKey of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?
The InChIKey is XMXWLDGMKVZCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/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/h5-14,23-24,27-28,31-36H,1-4H3.
What are the key properties of 2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol?
2,4-bis(2,2-dimethyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol has a molecular weight of 480.61 g/mol, XLogP of 5.74, 2 rotatable bonds, 6 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-diol is sourced from PubChem (CID 20670634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).