5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one

C32H40N2O4 — CID 66700144

IUPAC5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one
SMILESCOc1c(-c2ccc3c(c2)CCC3=O)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H40N2O4/c1-30(2,3)25-17-21(24-18-33-29(38-32(7,8)9)34-28(24)37-31(4,5)6)16-23(27(25)36-10)20-11-13-22-19(15-20)12-14-26(22)35/h11,13,15-18H,12,14H2,1-10H3
InChIKeyQDXYHHUKPBNZNU-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.60
Rot. Bonds5

About 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one

5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one (PubChem CID 66700144) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one
PubChem CID66700144
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one
SMILESCOc1c(-c2ccc3c(c2)CCC3=O)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H40N2O4/c1-30(2,3)25-17-21(24-18-33-29(38-32(7,8)9)34-28(24)37-31(4,5)6)16-23(27(25)36-10)20-11-13-22-19(15-20)12-14-26(22)35/h11,13,15-18H,12,14H2,1-10H3
InChIKeyQDXYHHUKPBNZNU-UHFFFAOYSA-N
XLogP7.60
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one 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 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one (CID 66700144) is 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one is COc1c(-c2ccc3c(c2)CCC3=O)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one?
The InChIKey is QDXYHHUKPBNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-30(2,3)25-17-21(24-18-33-29(38-32(7,8)9)34-28(24)37-31(4,5)6)16-23(27(25)36-10)20-11-13-22-19(15-20)12-14-26(22)35/h11,13,15-18H,12,14H2,1-10H3.
What are the key properties of 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one?
5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one has a molecular weight of 516.68 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 66700144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).