6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine

C26H30N6O2 — CID 136642533

IUPAC6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
SMILESCCCN(CCC)c1cc(O/N=C/c2c[nH]c3ccccc23)nc(OCCc2ccccn2)n1
InChIInChI=1S/C26H30N6O2/c1-3-14-32(15-4-2)24-17-25(31-26(30-24)33-16-12-21-9-7-8-13-27-21)34-29-19-20-18-28-23-11-6-5-10-22(20)23/h5-11,13,17-19,28H,3-4,12,14-16H2,1-2H3/b29-19+
InChIKeyCMQPOGXEFQFECG-VUTHCHCSSA-N
MW458.57 g/mol
LogP5.01
Rot. Bonds12

About 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine

6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine (PubChem CID 136642533) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
PubChem CID136642533
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
SMILESCCCN(CCC)c1cc(O/N=C/c2c[nH]c3ccccc23)nc(OCCc2ccccn2)n1
InChIInChI=1S/C26H30N6O2/c1-3-14-32(15-4-2)24-17-25(31-26(30-24)33-16-12-21-9-7-8-13-27-21)34-29-19-20-18-28-23-11-6-5-10-22(20)23/h5-11,13,17-19,28H,3-4,12,14-16H2,1-2H3/b29-19+
InChIKeyCMQPOGXEFQFECG-VUTHCHCSSA-N
XLogP5.01
TPSA88.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The IUPAC name of 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine (CID 136642533) is 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine.
What is the SMILES notation for 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The canonical SMILES for 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine is CCCN(CCC)c1cc(O/N=C/c2c[nH]c3ccccc23)nc(OCCc2ccccn2)n1.
What is the InChIKey of 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The InChIKey is CMQPOGXEFQFECG-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-3-14-32(15-4-2)24-17-25(31-26(30-24)33-16-12-21-9-7-8-13-27-21)34-29-19-20-18-28-23-11-6-5-10-22(20)23/h5-11,13,17-19,28H,3-4,12,14-16H2,1-2H3/b29-19+.
What are the key properties of 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1H-indol-3-ylmethylideneamino]oxy-N,N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine is sourced from PubChem (CID 136642533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).