2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C23H26N6O4 — CID 68682332

IUPAC2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESCc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)nc(C)n1
InChIInChI=1S/C23H26N6O4/c1-13-11-19(25-14(2)24-13)27-23-29-28-22(33-23)21(32)26-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-20(30)31/h7-11,15-16H,3-6,12H2,1-2H3,(H,26,32)(H,30,31)(H,24,25,27,29)
InChIKeyGALQCFRPEZLSNH-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.22
Rot. Bonds7

About 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 68682332) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
PubChem CID68682332
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESCc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)nc(C)n1
InChIInChI=1S/C23H26N6O4/c1-13-11-19(25-14(2)24-13)27-23-29-28-22(33-23)21(32)26-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-20(30)31/h7-11,15-16H,3-6,12H2,1-2H3,(H,26,32)(H,30,31)(H,24,25,27,29)
InChIKeyGALQCFRPEZLSNH-UHFFFAOYSA-N
XLogP4.22
TPSA143.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
2-[4-[4-[[5-(4-ethylsulfonylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685352
2-[4-[4-[[5-(3-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68684028
2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68681985
2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68686095
2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685663
2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 87540024
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
(2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
CID 68681989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 68682332) is 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is Cc1cc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)nc(C)n1.
What is the InChIKey of 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The InChIKey is GALQCFRPEZLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-13-11-19(25-14(2)24-13)27-23-29-28-22(33-23)21(32)26-18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-20(30)31/h7-11,15-16H,3-6,12H2,1-2H3,(H,26,32)(H,30,31)(H,24,25,27,29).
What are the key properties of 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68682332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).