[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium

C16H16FN4O4Y- — CID 59601424

IUPAC[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
SMILESC[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc([NH-])c1=O.[Y]
InChIInChI=1S/C16H16FN4O4.Y/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10;/h2-5,7,9,18H,6,8H2,1H3,(H,20,22)(H,23,24);/q-1;/t9-;/m1./s1
InChIKeyKJGFYTWDBHHDTD-SBSPUUFOSA-N
MW436.23 g/mol
LogP1.71
Rot. Bonds6

About [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium

[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium (PubChem CID 59601424) has the molecular formula C16H16FN4O4Y- and a molecular weight of 436.23 g/mol. Its IUPAC name is [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium.

Molecular Properties

Compound Name[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
PubChem CID59601424
Molecular FormulaC16H16FN4O4Y-
Molecular Weight436.23 g/mol
Exact Mass436.02
IUPAC Name[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
SMILESC[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc([NH-])c1=O.[Y]
InChIInChI=1S/C16H16FN4O4.Y/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10;/h2-5,7,9,18H,6,8H2,1H3,(H,20,22)(H,23,24);/q-1;/t9-;/m1./s1
InChIKeyKJGFYTWDBHHDTD-SBSPUUFOSA-N
XLogP1.71
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
CID 59601425
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
S-methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamothioate
CID 10435585
(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 58753428
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
5-[3-(4-fluorophenyl)anilino]-3-(2-oxopropyl)-2-phenylpyrimidin-4-one
CID 170789355
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 67883796
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate
CID 67883819

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium?
The IUPAC name of [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium (CID 59601424) is [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium.
What is the SMILES notation for [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium?
The canonical SMILES for [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium is C[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccc(F)cc2)ncc([NH-])c1=O.[Y].
What is the InChIKey of [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium?
The InChIKey is KJGFYTWDBHHDTD-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H16FN4O4.Y/c1-9(6-14(23)24)20-13(22)8-21-15(19-7-12(18)16(21)25)10-2-4-11(17)5-3-10;/h2-5,7,9,18H,6,8H2,1H3,(H,20,22)(H,23,24);/q-1;/t9-;/m1./s1.
What are the key properties of [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium?
[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium has a molecular weight of 436.23 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium is sourced from PubChem (CID 59601424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).