2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid

C21H18FN3O5 — CID 71283696

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
SMILESCOC(=O)C(C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN3O5/c1-12(21(28)29-2)23-18-11-17(20(26)27)24-19(25-18)13-3-7-15(8-4-13)30-16-9-5-14(22)6-10-16/h3-12H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWCRBNOREWVLNLP-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid

2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid (PubChem CID 71283696) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
PubChem CID71283696
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
SMILESCOC(=O)C(C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN3O5/c1-12(21(28)29-2)23-18-11-17(20(26)27)24-19(25-18)13-3-7-15(8-4-13)30-16-9-5-14(22)6-10-16/h3-12H,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWCRBNOREWVLNLP-UHFFFAOYSA-N
XLogP3.75
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid (CID 71283696) is 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid is COC(=O)C(C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is WCRBNOREWVLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-12(21(28)29-2)23-18-11-17(20(26)27)24-19(25-18)13-3-7-15(8-4-13)30-16-9-5-14(22)6-10-16/h3-12H,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid?
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 411.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71283696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).