(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone

C17H18ClN3O — CID 97236274

IUPAC(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1ncncc1Cl
InChIInChI=1S/C17H18ClN3O/c1-11-8-14(13-6-4-3-5-7-13)12(2)21(11)17(22)16-15(18)9-19-10-20-16/h3-7,9-12,14H,8H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyGCBPSWZRRPSZDC-DYEKYZERSA-N
MW315.80 g/mol
LogP3.54
Rot. Bonds2

About (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone

(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 97236274) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
PubChem CID97236274
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1ncncc1Cl
InChIInChI=1S/C17H18ClN3O/c1-11-8-14(13-6-4-3-5-7-13)12(2)21(11)17(22)16-15(18)9-19-10-20-16/h3-7,9-12,14H,8H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyGCBPSWZRRPSZDC-DYEKYZERSA-N
XLogP3.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone (CID 97236274) is (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone is C[C@@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1ncncc1Cl.
What is the InChIKey of (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is GCBPSWZRRPSZDC-DYEKYZERSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-11-8-14(13-6-4-3-5-7-13)12(2)21(11)17(22)16-15(18)9-19-10-20-16/h3-7,9-12,14H,8H2,1-2H3/t11-,12+,14+/m1/s1.
What are the key properties of (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone?
(5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 315.80 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloropyrimidin-4-yl)-[(2S,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97236274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).