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Ambrisentan

C22H22N2O4 — CID 6918493

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKeyOUJTZYPIHDYQMC-LJQANCHMSA-N
MW378.43 g/mol
LogP3.52
Rot. Bonds7

About Ambrisentan

Ambrisentan (PubChem CID 6918493) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound NameAmbrisentan
PubChem CID6918493
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKeyOUJTZYPIHDYQMC-LJQANCHMSA-N
XLogP3.52
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methoxy-2-(4-methoxy-6,7-dihydro-5H-cyclopentapyrimidin-2-yl-oxy)-3,3-diphenylpropionic acid
CID 10432263
2-(4,6-Diethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid
CID 10763862
2-(4-Ethyl-6-methyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid
CID 10786696
3-Methoxy-2-[(4-methylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid
CID 5122650
2-[(4,6-Dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-3-(2-phenylethoxy)propanoic acid
CID 3921421
2-[(4,6-Dimethylpyrimidine-2-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethoxy]-3,3-diphenylpropionic acid
CID 6433100
2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3,3-diphenyl-3-(3-p-tolyl-propoxy)-propionic acid
CID 10505434

Frequently Asked Questions

What is the IUPAC name of Ambrisentan?
The IUPAC name of Ambrisentan (CID 6918493) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for Ambrisentan?
The canonical SMILES for Ambrisentan is COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of Ambrisentan?
The InChIKey is OUJTZYPIHDYQMC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1.
What are the key properties of Ambrisentan?
Ambrisentan has a molecular weight of 378.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ambrisentan is sourced from PubChem (CID 6918493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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