2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene

C36H52ClN5O4 — CID 144516642

IUPAC2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene
SMILESC.C=CC.CCC.COc1nccc(C)c1-c1cc(-c2cnc(Cl)o2)ccn1.Cc1ccc(OCCCN2CCOCC2)cc1N
InChIInChI=1S/C15H12ClN3O2.C14H22N2O2.C3H8.C3H6.CH4/c1-9-3-5-18-14(20-2)13(9)11-7-10(4-6-17-11)12-8-19-15(16)21-12;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16;2*1-3-2;/h3-8H,1-2H3;3-4,11H,2,5-10,15H2,1H3;3H2,1-2H3;3H,1H2,2H3;1H4
InChIKeyMFVFTHLAPUYDBU-UHFFFAOYSA-N
MW654.30 g/mol
LogP8.69
Rot. Bonds8

About 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene

2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene (PubChem CID 144516642) has the molecular formula C36H52ClN5O4 and a molecular weight of 654.30 g/mol. Its IUPAC name is 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene.

Molecular Properties

Compound Name2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene
PubChem CID144516642
Molecular FormulaC36H52ClN5O4
Molecular Weight654.30 g/mol
Exact Mass653.37
IUPAC Name2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene
SMILESC.C=CC.CCC.COc1nccc(C)c1-c1cc(-c2cnc(Cl)o2)ccn1.Cc1ccc(OCCCN2CCOCC2)cc1N
InChIInChI=1S/C15H12ClN3O2.C14H22N2O2.C3H8.C3H6.CH4/c1-9-3-5-18-14(20-2)13(9)11-7-10(4-6-17-11)12-8-19-15(16)21-12;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16;2*1-3-2;/h3-8H,1-2H3;3-4,11H,2,5-10,15H2,1H3;3H2,1-2H3;3H,1H2,2H3;1H4
InChIKeyMFVFTHLAPUYDBU-UHFFFAOYSA-N
XLogP8.69
TPSA108.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.30
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[4-[2-[2-methyl-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-pyridin-2-one
CID 71243476
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-[2-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-4-pyridinyl]oxy]ethyl]morpholine
CID 161477004
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
2-[4-[2-[2-methyl-5-(2-morpholin-4-ylethoxy)anilino]-1,3-oxazol-5-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-one
CID 136506707
[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methanamine;hydrochloride
CID 126697388
aniline;2-methoxy-4-(2-morpholin-4-ylethoxy)aniline
CID 68685508
4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]morpholine
CID 169006400
1-[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]butan-2-amine
CID 79796010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene?
The IUPAC name of 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene (CID 144516642) is 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene.
What is the SMILES notation for 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene?
The canonical SMILES for 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene is C.C=CC.CCC.COc1nccc(C)c1-c1cc(-c2cnc(Cl)o2)ccn1.Cc1ccc(OCCCN2CCOCC2)cc1N.
What is the InChIKey of 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene?
The InChIKey is MFVFTHLAPUYDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C14H22N2O2.C3H8.C3H6.CH4/c1-9-3-5-18-14(20-2)13(9)11-7-10(4-6-17-11)12-8-19-15(16)21-12;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16;2*1-3-2;/h3-8H,1-2H3;3-4,11H,2,5-10,15H2,1H3;3H2,1-2H3;3H,1H2,2H3;1H4.
What are the key properties of 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene?
2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene has a molecular weight of 654.30 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2-methoxy-4-methyl-3-pyridinyl)-4-pyridinyl]-1,3-oxazole;methane;2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;propane;prop-1-ene is sourced from PubChem (CID 144516642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).