1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

C19H23N3O2 — CID 125024614

IUPAC1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)CCOc3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O2/c1-14-12-15(2)21-19(20-14)16-8-10-22(13-16)18(23)9-11-24-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyZGWRSBWWPDFPQK-INIZCTEOSA-N
MW325.41 g/mol
LogP2.88
Rot. Bonds5

About 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 125024614) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID125024614
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)CCOc3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O2/c1-14-12-15(2)21-19(20-14)16-8-10-22(13-16)18(23)9-11-24-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyZGWRSBWWPDFPQK-INIZCTEOSA-N
XLogP2.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 110289906
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124957103
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 110259297
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
1-[3-(diethylamino)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110441101
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 125024614) is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is Cc1cc(C)nc([C@H]2CCN(C(=O)CCOc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is ZGWRSBWWPDFPQK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-12-15(2)21-19(20-14)16-8-10-22(13-16)18(23)9-11-24-17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 325.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 125024614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).