1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone

C18H21FN4O2 — CID 124939926

IUPAC1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H](c2cc(N(C)c3ccccc3F)nc(C)n2)C1
InChIInChI=1S/C18H21FN4O2/c1-12-20-15(17-11-23(13(2)24)8-9-25-17)10-18(21-12)22(3)16-7-5-4-6-14(16)19/h4-7,10,17H,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyACSVMPCQPILCBL-KRWDZBQOSA-N
MW344.39 g/mol
LogP2.61
Rot. Bonds3

About 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone

1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone (PubChem CID 124939926) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone
PubChem CID124939926
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@H](c2cc(N(C)c3ccccc3F)nc(C)n2)C1
InChIInChI=1S/C18H21FN4O2/c1-12-20-15(17-11-23(13(2)24)8-9-25-17)10-18(21-12)22(3)16-7-5-4-6-14(16)19/h4-7,10,17H,8-9,11H2,1-3H3/t17-/m0/s1
InChIKeyACSVMPCQPILCBL-KRWDZBQOSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]morpholin-4-yl]-phenylmethanone
CID 110271867
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(2-fluorophenoxy)ethanone
CID 124984679
1-[(2R)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 125017373
1-[(2S)-2-[2-methyl-6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]morpholin-4-yl]ethanone
CID 95846964
[(2S)-2-(6-amino-2-methylpyrimidin-4-yl)morpholin-4-yl]-phenylmethanone
CID 95847585
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 125012935
1-[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 110116012
1-[2-(4-amino-6-methyl-2-pyridinyl)morpholin-4-yl]-2-(2-fluorophenoxy)ethanone
CID 110113412
(2-fluorophenyl)-[(2S)-2-[6-methyl-4-(methylamino)-2-pyridinyl]morpholin-4-yl]methanone
CID 125015560
1-[2-[4-(morpholine-4-carbonyl)quinolin-2-yl]morpholin-4-yl]ethanone
CID 110251795
(E)-1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 124945662
4-[(2S)-4-[2-(2-fluorophenoxy)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137030403

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone (CID 124939926) is 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone is CC(=O)N1CCO[C@H](c2cc(N(C)c3ccccc3F)nc(C)n2)C1.
What is the InChIKey of 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone?
The InChIKey is ACSVMPCQPILCBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-20-15(17-11-23(13(2)24)8-9-25-17)10-18(21-12)22(3)16-7-5-4-6-14(16)19/h4-7,10,17H,8-9,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone?
1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone has a molecular weight of 344.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-methylpyrimidin-4-yl]morpholin-4-yl]ethanone is sourced from PubChem (CID 124939926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).