2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C24H22Cl2N4O3 — CID 142582176

IUPAC2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(/C=C/c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1
InChIInChI=1S/C24H22Cl2N4O3/c25-18-2-1-3-19(26)20(18)21-17(22(33-29-21)15-5-6-15)7-4-14-8-10-30(11-9-14)24-27-12-16(13-28-24)23(31)32/h1-4,7,12-15H,5-6,8-11H2,(H,31,32)/b7-4+
InChIKeyGESZQTUWYKHQKN-QPJJXVBHSA-N
MW485.37 g/mol
LogP5.94
Rot. Bonds6

About 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 142582176) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID142582176
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(/C=C/c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1
InChIInChI=1S/C24H22Cl2N4O3/c25-18-2-1-3-19(26)20(18)21-17(22(33-29-21)15-5-6-15)7-4-14-8-10-30(11-9-14)24-27-12-16(13-28-24)23(31)32/h1-4,7,12-15H,5-6,8-11H2,(H,31,32)/b7-4+
InChIKeyGESZQTUWYKHQKN-QPJJXVBHSA-N
XLogP5.94
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 155091002
methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate
CID 155091068
4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
CID 152707546
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole
CID 142582184
7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid
CID 163988732
6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
CID 155091011
7-[6-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]cinnoline-3-carboxylic acid
CID 155091074
3-[5-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 155090857
6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
CID 155091051
6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid
CID 155090940
4-[[(E)-4-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]but-3-enoxy]methyl]benzoic acid
CID 138602243
tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate
CID 175049934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 142582176) is 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC(/C=C/c3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1.
What is the InChIKey of 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is GESZQTUWYKHQKN-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c25-18-2-1-3-19(26)20(18)21-17(22(33-29-21)15-5-6-15)7-4-14-8-10-30(11-9-14)24-27-12-16(13-28-24)23(31)32/h1-4,7,12-15H,5-6,8-11H2,(H,31,32)/b7-4+.
What are the key properties of 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 485.37 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142582176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).