3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

C44H44N6O8 — CID 68521092

IUPAC3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C.COc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC1CC1
InChIInChI=1S/C22H21N3O4.C22H23N3O4/c1-28-20-8-5-18(10-21(20)29-19-6-7-19)25(13-15-11-23-14-24-12-15)17-4-2-3-16(9-17)22(26)27;1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h2-5,8-12,14,19H,6-7,13H2,1H3,(H,26,27);4-12,14-15H,13H2,1-3H3,(H,26,27)
InChIKeyVOJHUAXZPPPYSV-UHFFFAOYSA-N
MW784.87 g/mol
LogP8.37
Rot. Bonds16

About 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid

3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (PubChem CID 68521092) has the molecular formula C44H44N6O8 and a molecular weight of 784.87 g/mol. Its IUPAC name is 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
PubChem CID68521092
Molecular FormulaC44H44N6O8
Molecular Weight784.87 g/mol
Exact Mass784.32
IUPAC Name3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C.COc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC1CC1
InChIInChI=1S/C22H21N3O4.C22H23N3O4/c1-28-20-8-5-18(10-21(20)29-19-6-7-19)25(13-15-11-23-14-24-12-15)17-4-2-3-16(9-17)22(26)27;1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h2-5,8-12,14,19H,6-7,13H2,1H3,(H,26,27);4-12,14-15H,13H2,1-3H3,(H,26,27)
InChIKeyVOJHUAXZPPPYSV-UHFFFAOYSA-N
XLogP8.37
TPSA169.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
3-[N-[(3-aminophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 70235750
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
CID 10049563
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
3-[N-[(3-cyanophenyl)methyl]-3-cyclopentyloxy-4-methoxyanilino]benzoic acid
CID 59179032
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
[4-[3-cyclopentyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoyl] 4-[3-cyclopentyloxy-4-methoxy-N-(pyridazin-3-ylmethyl)anilino]benzoate
CID 87483289
3-[3-cyclopropyloxy-4-(1-hydroxyethyl)-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 70233242

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid (CID 68521092) is 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC(C)C.COc1ccc(N(Cc2cncnc2)c2cccc(C(=O)O)c2)cc1OC1CC1.
What is the InChIKey of 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
The InChIKey is VOJHUAXZPPPYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4.C22H23N3O4/c1-28-20-8-5-18(10-21(20)29-19-6-7-19)25(13-15-11-23-14-24-12-15)17-4-2-3-16(9-17)22(26)27;1-15(2)29-21-10-19(7-8-20(21)28-3)25(13-16-11-23-14-24-12-16)18-6-4-5-17(9-18)22(26)27/h2-5,8-12,14,19H,6-7,13H2,1H3,(H,26,27);4-12,14-15H,13H2,1-3H3,(H,26,27).
What are the key properties of 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid?
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid has a molecular weight of 784.87 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 68521092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).