methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate

C22H20FN5O5 — CID 71283454

IUPACmethyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(-c2nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n2)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O5/c1-11(19(24)29)26-18-10-16(20(25)30)27-21(28-18)12-3-8-17(15(9-12)22(31)32-2)33-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H2,24,29)(H2,25,30)(H,26,27,28)/t11-/m0/s1
InChIKeyUMVNSFYXFQNLTF-NSHDSACASA-N
MW453.43 g/mol
LogP2.25
Rot. Bonds8

About methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate

methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate (PubChem CID 71283454) has the molecular formula C22H20FN5O5 and a molecular weight of 453.43 g/mol. Its IUPAC name is methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate
PubChem CID71283454
Molecular FormulaC22H20FN5O5
Molecular Weight453.43 g/mol
Exact Mass453.14
IUPAC Namemethyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate
SMILESCOC(=O)c1cc(-c2nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n2)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O5/c1-11(19(24)29)26-18-10-16(20(25)30)27-21(28-18)12-3-8-17(15(9-12)22(31)32-2)33-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H2,24,29)(H2,25,30)(H,26,27,28)/t11-/m0/s1
InChIKeyUMVNSFYXFQNLTF-NSHDSACASA-N
XLogP2.25
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate?
The IUPAC name of methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate (CID 71283454) is methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate?
The canonical SMILES for methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate is COC(=O)c1cc(-c2nc(N[C@@H](C)C(N)=O)cc(C(N)=O)n2)ccc1Oc1ccc(F)cc1.
What is the InChIKey of methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate?
The InChIKey is UMVNSFYXFQNLTF-NSHDSACASA-N. The full InChI is InChI=1S/C22H20FN5O5/c1-11(19(24)29)26-18-10-16(20(25)30)27-21(28-18)12-3-8-17(15(9-12)22(31)32-2)33-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H2,24,29)(H2,25,30)(H,26,27,28)/t11-/m0/s1.
What are the key properties of methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate?
methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate has a molecular weight of 453.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-(4-fluorophenoxy)benzoate is sourced from PubChem (CID 71283454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).