2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid

C27H23N3O5 — CID 71265581

IUPAC2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cncnc1Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H23N3O5/c1-18(20-5-3-2-4-6-20)34-27(33)30-24-16-28-17-29-26(24)35-23-13-11-22(12-14-23)21-9-7-19(8-10-21)15-25(31)32/h2-14,16-18H,15H2,1H3,(H,30,33)(H,31,32)
InChIKeyFQDMJPZDMRXJDR-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.87
Rot. Bonds8

About 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid

2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid (PubChem CID 71265581) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
PubChem CID71265581
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cncnc1Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H23N3O5/c1-18(20-5-3-2-4-6-20)34-27(33)30-24-16-28-17-29-26(24)35-23-13-11-22(12-14-23)21-9-7-19(8-10-21)15-25(31)32/h2-14,16-18H,15H2,1H3,(H,30,33)(H,31,32)
InChIKeyFQDMJPZDMRXJDR-UHFFFAOYSA-N
XLogP5.87
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
CID 90427471
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 90427390
2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
CID 71266188
2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
CID 89452339
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
2-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3H-imidazo[4,5-c]pyridin-4-yl]phenyl]acetic acid
CID 71265835
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
CID 118060316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid (CID 71265581) is 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid is CC(OC(=O)Nc1cncnc1Oc1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid?
The InChIKey is FQDMJPZDMRXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-18(20-5-3-2-4-6-20)34-27(33)30-24-16-28-17-29-26(24)35-23-13-11-22(12-14-23)21-9-7-19(8-10-21)15-25(31)32/h2-14,16-18H,15H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid?
2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid has a molecular weight of 469.50 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 71265581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).