[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C16H17N3O5 — CID 7632935

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-10-3-5-12(6-4-10)17-15(22)11(2)24-14(21)9-19-8-7-13(20)18-16(19)23/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,20,23)/t11-/m0/s1
InChIKeyHRVDTQOUMYWBGW-NSHDSACASA-N
MW331.33 g/mol
LogP0.42
Rot. Bonds5

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 7632935) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID7632935
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O5/c1-10-3-5-12(6-4-10)17-15(22)11(2)24-14(21)9-19-8-7-13(20)18-16(19)23/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,20,23)/t11-/m0/s1
InChIKeyHRVDTQOUMYWBGW-NSHDSACASA-N
XLogP0.42
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063596
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633040
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064137
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 8776788
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632974
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928074
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 27727127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990
ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7633047

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 7632935) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is HRVDTQOUMYWBGW-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-3-5-12(6-4-10)17-15(22)11(2)24-14(21)9-19-8-7-13(20)18-16(19)23/h3-8,11H,9H2,1-2H3,(H,17,22)(H,18,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 331.33 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 7632935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).