1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one

C24H22N4O2 — CID 160610955

IUPAC1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one
SMILESCc1cc(-c2cncnc2)cc(C)c1OCC(=O)C/N=C/c1cccc2[nH]ccc12
InChIInChI=1S/C24H22N4O2/c1-16-8-19(20-11-26-15-27-12-20)9-17(2)24(16)30-14-21(29)13-25-10-18-4-3-5-23-22(18)6-7-28-23/h3-12,15,28H,13-14H2,1-2H3/b25-10+
InChIKeyRFMUHHCDCPKMDQ-KIBLKLHPSA-N
MW398.47 g/mol
LogP4.31
Rot. Bonds7

About 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one

1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one (PubChem CID 160610955) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one
PubChem CID160610955
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one
SMILESCc1cc(-c2cncnc2)cc(C)c1OCC(=O)C/N=C/c1cccc2[nH]ccc12
InChIInChI=1S/C24H22N4O2/c1-16-8-19(20-11-26-15-27-12-20)9-17(2)24(16)30-14-21(29)13-25-10-18-4-3-5-23-22(18)6-7-28-23/h3-12,15,28H,13-14H2,1-2H3/b25-10+
InChIKeyRFMUHHCDCPKMDQ-KIBLKLHPSA-N
XLogP4.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one?
The IUPAC name of 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one (CID 160610955) is 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one.
What is the SMILES notation for 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one?
The canonical SMILES for 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one is Cc1cc(-c2cncnc2)cc(C)c1OCC(=O)C/N=C/c1cccc2[nH]ccc12.
What is the InChIKey of 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one?
The InChIKey is RFMUHHCDCPKMDQ-KIBLKLHPSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-8-19(20-11-26-15-27-12-20)9-17(2)24(16)30-14-21(29)13-25-10-18-4-3-5-23-22(18)6-7-28-23/h3-12,15,28H,13-14H2,1-2H3/b25-10+.
What are the key properties of 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one?
1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one has a molecular weight of 398.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-pyrimidin-5-ylphenoxy)-3-(1H-indol-4-ylmethylideneamino)propan-2-one is sourced from PubChem (CID 160610955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).