6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

C21H19FN4O3 — CID 118653205

IUPAC6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-12(13(2)27)24-21-25-18(11-19(26-21)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t12-/m0/s1
InChIKeyXNBUHNYJAABJOI-LBPRGKRZSA-N
MW394.41 g/mol
LogP3.56
Rot. Bonds7

About 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118653205) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
PubChem CID118653205
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-12(13(2)27)24-21-25-18(11-19(26-21)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t12-/m0/s1
InChIKeyXNBUHNYJAABJOI-LBPRGKRZSA-N
XLogP3.56
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66806391
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
2-[[4-cyano-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanamide
CID 66799611
4-[(2R)-2,3-dihydroxypropyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66799547
6-[4-(4-fluorophenoxy)phenyl]-4-(pyrimidin-2-ylmethylamino)pyridine-2-carboxamide
CID 56943461
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
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-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 90390161
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653186

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (CID 118653205) is 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1nc(C(N)=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is XNBUHNYJAABJOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-12(13(2)27)24-21-25-18(11-19(26-21)20(23)28)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17/h3-12H,1-2H3,(H2,23,28)(H,24,25,26)/t12-/m0/s1.
What are the key properties of 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenoxy)phenyl]-2-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118653205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).