1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

C25H27FN4O2 — CID 110266094

IUPAC1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H27FN4O2/c1-29(2)25-27-16-21(18-9-11-19(26)12-10-18)24(28-25)22-8-5-13-30(22)23(31)15-17-6-4-7-20(14-17)32-3/h4,6-7,9-12,14,16,22H,5,8,13,15H2,1-3H3
InChIKeyJWYVEBACLSJUSO-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 110266094) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID110266094
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H27FN4O2/c1-29(2)25-27-16-21(18-9-11-19(26)12-10-18)24(28-25)22-8-5-13-30(22)23(31)15-17-6-4-7-20(14-17)32-3/h4,6-7,9-12,14,16,22H,5,8,13,15H2,1-3H3
InChIKeyJWYVEBACLSJUSO-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363
1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110266247
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92607196
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
1-[3-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]piperidine-2,6-dione
CID 110122458
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617728
1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 125006692
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 110266094) is 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCC2c2nc(N(C)C)ncc2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is JWYVEBACLSJUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-29(2)25-27-16-21(18-9-11-19(26)12-10-18)24(28-25)22-8-5-13-30(22)23(31)15-17-6-4-7-20(14-17)32-3/h4,6-7,9-12,14,16,22H,5,8,13,15H2,1-3H3.
What are the key properties of 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 434.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110266094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).