3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole

C33H33N3 — CID 126536082

IUPAC3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCc1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1
InChIInChI=1S/C33H33N3/c1-22-9-11-23(12-10-22)29-19-30(24-13-16-27(17-14-24)33(2,3)4)35-32(34-29)26-15-18-31-28-8-6-5-7-25(28)20-36(31)21-26/h5-19,21,31-32,34H,20H2,1-4H3
InChIKeyXLZRBJJMAGKYJA-UHFFFAOYSA-N
MW471.65 g/mol
LogP7.06
Rot. Bonds3

About 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole

3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole (PubChem CID 126536082) has the molecular formula C33H33N3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
PubChem CID126536082
Molecular FormulaC33H33N3
Molecular Weight471.65 g/mol
Exact Mass471.27
IUPAC Name3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCc1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1
InChIInChI=1S/C33H33N3/c1-22-9-11-23(12-10-22)29-19-30(24-13-16-27(17-14-24)33(2,3)4)35-32(34-29)26-15-18-31-28-8-6-5-7-25(28)20-36(31)21-26/h5-19,21,31-32,34H,20H2,1-4H3
InChIKeyXLZRBJJMAGKYJA-UHFFFAOYSA-N
XLogP7.06
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The IUPAC name of 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole (CID 126536082) is 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole is Cc1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The InChIKey is XLZRBJJMAGKYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3/c1-22-9-11-23(12-10-22)29-19-30(24-13-16-27(17-14-24)33(2,3)4)35-32(34-29)26-15-18-31-28-8-6-5-7-25(28)20-36(31)21-26/h5-19,21,31-32,34H,20H2,1-4H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole has a molecular weight of 471.65 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)-6-(4-methylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole is sourced from PubChem (CID 126536082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).