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

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

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Related Compounds

methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 161296573
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82170035
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 90390161
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide
CID 71283644
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097

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).