7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

C23H23N3O4 — CID 134301368

IUPAC7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCCc1cnc(Nc2ccc(OC)cc2OC)nc1Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C23H23N3O4/c1-4-14-13-24-23(25-17-10-9-16(28-2)12-20(17)29-3)26-22(14)30-19-7-5-6-15-8-11-18(27)21(15)19/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,24,25,26)
InChIKeyCARQNELQFLFYAP-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.72
Rot. Bonds7

About 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 134301368) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID134301368
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCCc1cnc(Nc2ccc(OC)cc2OC)nc1Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C23H23N3O4/c1-4-14-13-24-23(25-17-10-9-16(28-2)12-20(17)29-3)26-22(14)30-19-7-5-6-15-8-11-18(27)21(15)19/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,24,25,26)
InChIKeyCARQNELQFLFYAP-UHFFFAOYSA-N
XLogP4.72
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 134301368) is 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is CCc1cnc(Nc2ccc(OC)cc2OC)nc1Oc1cccc2c1C(=O)CC2.
What is the InChIKey of 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is CARQNELQFLFYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-14-13-24-23(25-17-10-9-16(28-2)12-20(17)29-3)26-22(14)30-19-7-5-6-15-8-11-18(27)21(15)19/h5-7,9-10,12-13H,4,8,11H2,1-3H3,(H,24,25,26).
What are the key properties of 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 405.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 134301368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).