1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one

C22H25FN6O2 — CID 127248734

IUPAC1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCc1noc(CCC(=O)N2CCC(c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H25FN6O2/c1-14-25-19(31-27-14)8-9-20(30)29-11-10-16(13-29)21-18(12-24-22(26-21)28(2)3)15-4-6-17(23)7-5-15/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyUZHLENAQMFIYQX-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.99
Rot. Bonds6

About 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 127248734) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID127248734
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCc1noc(CCC(=O)N2CCC(c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)n1
InChIInChI=1S/C22H25FN6O2/c1-14-25-19(31-27-14)8-9-20(30)29-11-10-16(13-29)21-18(12-24-22(26-21)28(2)3)15-4-6-17(23)7-5-15/h4-7,12,16H,8-11,13H2,1-3H3
InChIKeyUZHLENAQMFIYQX-UHFFFAOYSA-N
XLogP2.99
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248735
1-[3-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110266666
1-[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617358
1-[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 92617999
1-[(3R)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618157
1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618158
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
1-[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 127248664
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 129360745
1-[3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266563

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 127248734) is 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one is Cc1noc(CCC(=O)N2CCC(c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is UZHLENAQMFIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-14-25-19(31-27-14)8-9-20(30)29-11-10-16(13-29)21-18(12-24-22(26-21)28(2)3)15-4-6-17(23)7-5-15/h4-7,12,16H,8-11,13H2,1-3H3.
What are the key properties of 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 424.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 127248734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).