methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate

C17H24ClN3O3 — CID 166164653

IUPACmethyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate
SMILESCCC(C)/C(=C\c1nc(Cl)nc(N2CCOCC2)c1C)C(=O)OC
InChIInChI=1S/C17H24ClN3O3/c1-5-11(2)13(16(22)23-4)10-14-12(3)15(20-17(18)19-14)21-6-8-24-9-7-21/h10-11H,5-9H2,1-4H3/b13-10+
InChIKeyLLIMRHKKJAPFQF-JLHYYAGUSA-N
MW353.85 g/mol
LogP2.88
Rot. Bonds5

About methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate

methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate (PubChem CID 166164653) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate
PubChem CID166164653
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Namemethyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate
SMILESCCC(C)/C(=C\c1nc(Cl)nc(N2CCOCC2)c1C)C(=O)OC
InChIInChI=1S/C17H24ClN3O3/c1-5-11(2)13(16(22)23-4)10-14-12(3)15(20-17(18)19-14)21-6-8-24-9-7-21/h10-11H,5-9H2,1-4H3/b13-10+
InChIKeyLLIMRHKKJAPFQF-JLHYYAGUSA-N
XLogP2.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-6-morpholin-4-ylpyrimidin-5-yl)oxypropan-2-ol
CID 86711745
4-[6-[(Z)-2,3-dimethylpent-1-enyl]-5-methyl-2-[4-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 166164372
(7R)-2-chloro-5,7-dimethyl-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-one
CID 86338948
(2S)-N-[3-(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)phenyl]-2-hydroxypropanamide
CID 86624248
4-chloro-N-(3-methylpentan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 62863402
1-(2-chloro-7-methyl-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-2-hydroxyethanone
CID 167214059
2-bromo-N-[1-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)ethyl]acetamide
CID 86667381
N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
methane;methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate;methyl 2,6-dichloro-5-fluoropyrimidine-4-carboxylate;oxane
CID 165061597
2-chloro-7-methyl-4-morpholin-4-yl-6-[(4E,6Z)-nona-4,6,8-trien-4-yl]furo[3,2-d]pyrimidine
CID 166164851
2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 146469522
N-[2-(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl]benzamide
CID 90831532

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate?
The IUPAC name of methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate (CID 166164653) is methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate.
What is the SMILES notation for methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate?
The canonical SMILES for methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate is CCC(C)/C(=C\c1nc(Cl)nc(N2CCOCC2)c1C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate?
The InChIKey is LLIMRHKKJAPFQF-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-5-11(2)13(16(22)23-4)10-14-12(3)15(20-17(18)19-14)21-6-8-24-9-7-21/h10-11H,5-9H2,1-4H3/b13-10+.
What are the key properties of methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate?
methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate has a molecular weight of 353.85 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-chloro-5-methyl-6-morpholin-4-ylpyrimidin-4-yl)methylidene]-3-methylpentanoate is sourced from PubChem (CID 166164653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).