2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid

C20H16ClN3O5 — CID 10093188

IUPAC2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc(Cl)cc2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H16ClN3O5/c21-15-8-6-14(7-9-15)18-22-10-16(19(27)24(18)11-17(25)26)23-20(28)29-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,28)(H,25,26)
InChIKeyUELFCOXGLXHYCY-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid

2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid (PubChem CID 10093188) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
PubChem CID10093188
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccc(Cl)cc2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C20H16ClN3O5/c21-15-8-6-14(7-9-15)18-22-10-16(19(27)24(18)11-17(25)26)23-20(28)29-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,28)(H,25,26)
InChIKeyUELFCOXGLXHYCY-UHFFFAOYSA-N
XLogP3.40
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338
benzyl N-[2-(3-chlorophenyl)-6-oxo-1-(2-oxoethyl)pyrimidin-5-yl]carbamate
CID 15895419
[2-(4-methylphenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl] acetate
CID 151530111
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
benzyl N-[1-[2-[[(2S)-1-(5-benzyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10746693
benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 154422160
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10818037

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid (CID 10093188) is 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(-c2ccc(Cl)cc2)ncc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid?
The InChIKey is UELFCOXGLXHYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c21-15-8-6-14(7-9-15)18-22-10-16(19(27)24(18)11-17(25)26)23-20(28)29-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,23,28)(H,25,26).
What are the key properties of 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid?
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid has a molecular weight of 413.82 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10093188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).