4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid

C22H23FN4O3 — CID 58930536

IUPAC4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-27(2)11-12-30-20-8-7-17(13-18(20)23)19-9-10-24-22(26-19)25-14-15-3-5-16(6-4-15)21(28)29/h3-10,13H,11-12,14H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyBNGMZFRKKJEZEF-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.53
Rot. Bonds9

About 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid

4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid (PubChem CID 58930536) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
PubChem CID58930536
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-27(2)11-12-30-20-8-7-17(13-18(20)23)19-9-10-24-22(26-19)25-14-15-3-5-16(6-4-15)21(28)29/h3-10,13H,11-12,14H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyBNGMZFRKKJEZEF-UHFFFAOYSA-N
XLogP3.53
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 504029
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CID 44570931
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CID 44570974
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CID 44570975
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CID 57918516
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CID 76332290

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid (CID 58930536) is 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid is CN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)O)cc3)n2)cc1F.
What is the InChIKey of 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid?
The InChIKey is BNGMZFRKKJEZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27(2)11-12-30-20-8-7-17(13-18(20)23)19-9-10-24-22(26-19)25-14-15-3-5-16(6-4-15)21(28)29/h3-10,13H,11-12,14H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid?
4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 58930536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).