2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine

C24H31F3N6O2 — CID 162557595

IUPAC2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine
SMILESCCC/N=C/Cc1cc(C(F)(F)F)c(-c2cc(N3CCCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C24H31F3N6O2/c1-2-5-28-6-4-18-15-20(24(25,26)27)19(17-29-18)21-16-22(32-7-3-11-34-12-8-32)31-23(30-21)33-9-13-35-14-10-33/h6,15-17H,2-5,7-14H2,1H3/b28-6+
InChIKeyQMDCBMQNRHZSPV-LYOATTTOSA-N
MW492.55 g/mol
LogP3.64
Rot. Bonds7

About 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine

2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine (PubChem CID 162557595) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine.

Molecular Properties

Compound Name2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine
PubChem CID162557595
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine
SMILESCCC/N=C/Cc1cc(C(F)(F)F)c(-c2cc(N3CCCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C24H31F3N6O2/c1-2-5-28-6-4-18-15-20(24(25,26)27)19(17-29-18)21-16-22(32-7-3-11-34-12-8-32)31-23(30-21)33-9-13-35-14-10-33/h6,15-17H,2-5,7-14H2,1H3/b28-6+
InChIKeyQMDCBMQNRHZSPV-LYOATTTOSA-N
XLogP3.64
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine?
The IUPAC name of 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine (CID 162557595) is 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine.
What is the SMILES notation for 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine?
The canonical SMILES for 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine is CCC/N=C/Cc1cc(C(F)(F)F)c(-c2cc(N3CCCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine?
The InChIKey is QMDCBMQNRHZSPV-LYOATTTOSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-2-5-28-6-4-18-15-20(24(25,26)27)19(17-29-18)21-16-22(32-7-3-11-34-12-8-32)31-23(30-21)33-9-13-35-14-10-33/h6,15-17H,2-5,7-14H2,1H3/b28-6+.
What are the key properties of 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine?
2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine has a molecular weight of 492.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-morpholin-4-yl-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-N-propylethanimine is sourced from PubChem (CID 162557595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).