2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

C21H19F2N3O3 — CID 110165816

IUPAC2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOc2cccc(F)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C21H19F2N3O3/c22-15-7-4-14(5-8-15)6-9-19-18(20(27)28)13-25-21(26-19)24-10-11-29-17-3-1-2-16(23)12-17/h1-5,7-8,12-13H,6,9-11H2,(H,27,28)(H,24,25,26)
InChIKeyRSCWZXICOBYYHY-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.73
Rot. Bonds9

About 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 110165816) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID110165816
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOc2cccc(F)c2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C21H19F2N3O3/c22-15-7-4-14(5-8-15)6-9-19-18(20(27)28)13-25-21(26-19)24-10-11-29-17-3-1-2-16(23)12-17/h1-5,7-8,12-13H,6,9-11H2,(H,27,28)(H,24,25,26)
InChIKeyRSCWZXICOBYYHY-UHFFFAOYSA-N
XLogP3.73
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110161746
2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165828
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970338
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
CID 113432130
5-[2-[3-[2-(4-fluorophenyl)ethoxy]phenyl]ethyl]furan-2-carboxylic acid
CID 24784779
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 110165816) is 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCCOc2cccc(F)c2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is RSCWZXICOBYYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-15-7-4-14(5-8-15)6-9-19-18(20(27)28)13-25-21(26-19)24-10-11-29-17-3-1-2-16(23)12-17/h1-5,7-8,12-13H,6,9-11H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).