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

C19H23N3O — CID 95829780

IUPAC1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O/c1-14-12-15(2)21-19(20-14)17-10-11-22(13-17)18(23)9-8-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3/t17-/m0/s1
InChIKeyUVMSGGDBFBWZAI-KRWDZBQOSA-N
MW309.41 g/mol
LogP3.04
Rot. Bonds4

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

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95829780) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID95829780
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1cc(C)nc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O/c1-14-12-15(2)21-19(20-14)17-10-11-22(13-17)18(23)9-8-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3/t17-/m0/s1
InChIKeyUVMSGGDBFBWZAI-KRWDZBQOSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 125024614
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 110259297
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-methylacetamide
CID 110083293
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 127246678
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
N-cyclopropyl-2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083297
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110259293
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 95829780) is 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one is Cc1cc(C)nc([C@H]2CCN(C(=O)CCc3ccccc3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is UVMSGGDBFBWZAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O/c1-14-12-15(2)21-19(20-14)17-10-11-22(13-17)18(23)9-8-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 309.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).