1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

C26H29FN4O — CID 110266247

IUPAC1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)c1ncc(-c2ccccc2)c(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1
InChIInChI=1S/C26H29FN4O/c1-30(2)26-28-18-22(20-9-4-3-5-10-20)25(29-26)23-11-7-17-31(23)24(32)12-6-8-19-13-15-21(27)16-14-19/h3-5,9-10,13-16,18,23H,6-8,11-12,17H2,1-2H3
InChIKeyUUUCTBAEPYYMRU-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.04
Rot. Bonds7

About 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 110266247) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID110266247
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCN(C)c1ncc(-c2ccccc2)c(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1
InChIInChI=1S/C26H29FN4O/c1-30(2)26-28-18-22(20-9-4-3-5-10-20)25(29-26)23-11-7-17-31(23)24(32)12-6-8-19-13-15-21(27)16-14-19/h3-5,9-10,13-16,18,23H,6-8,11-12,17H2,1-2H3
InChIKeyUUUCTBAEPYYMRU-UHFFFAOYSA-N
XLogP5.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2S)-2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
CID 92616416
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
1-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 125006692
4-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N,N-dimethyl-5-phenylpyrimidin-2-amine
CID 92616640
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
1-[3-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]piperidine-2,6-dione
CID 110122458
4-[3-[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]morpholine-3,5-dione
CID 124947240
1-[(2S)-2-[2-(dimethylamino)-5-(3,4-dimethyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 92596998
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110266304
1-[3-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110218350

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one (CID 110266247) is 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is CN(C)c1ncc(-c2ccccc2)c(C2CCCN2C(=O)CCCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is UUUCTBAEPYYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-30(2)26-28-18-22(20-9-4-3-5-10-20)25(29-26)23-11-7-17-31(23)24(32)12-6-8-19-13-15-21(27)16-14-19/h3-5,9-10,13-16,18,23H,6-8,11-12,17H2,1-2H3.
What are the key properties of 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one?
1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 432.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 110266247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).