methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate

C21H19ClN4O2 — CID 156866200

IUPACmethyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H19ClN4O2/c1-28-21(27)18-5-3-11-26(18)19-12-17(14-6-8-16(22)9-7-14)24-20(25-19)15-4-2-10-23-13-15/h2,4,6-10,12-13,18H,3,5,11H2,1H3/t18-/m0/s1
InChIKeyDICRUVVZLFSKBJ-SFHVURJKSA-N
MW394.86 g/mol
LogP4.00
Rot. Bonds4

About methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 156866200) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID156866200
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Namemethyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H19ClN4O2/c1-28-21(27)18-5-3-11-26(18)19-12-17(14-6-8-16(22)9-7-14)24-20(25-19)15-4-2-10-23-13-15/h2,4,6-10,12-13,18H,3,5,11H2,1H3/t18-/m0/s1
InChIKeyDICRUVVZLFSKBJ-SFHVURJKSA-N
XLogP4.00
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 175342252
[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
CID 175342086
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
CID 156865963
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
1-(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 56767478
1-[4-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 175823757
4-(4-chlorophenyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 156865958
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983
[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
CID 156866281
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 156866200) is methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is DICRUVVZLFSKBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-28-21(27)18-5-3-11-26(18)19-12-17(14-6-8-16(22)9-7-14)24-20(25-19)15-4-2-10-23-13-15/h2,4,6-10,12-13,18H,3,5,11H2,1H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156866200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).