[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate

C20H23N3O7 — CID 9477118

IUPAC[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C20H23N3O7/c1-28-13-7-11(8-14(9-13)29-2)3-6-16(25)30-10-15(24)17-18(21)23(12-4-5-12)20(27)22-19(17)26/h7-9,12H,3-6,10,21H2,1-2H3,(H,22,26,27)
InChIKeyWPZDDVXUKVTIFP-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.83
Rot. Bonds9

About [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate

[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate (PubChem CID 9477118) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
PubChem CID9477118
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc(OC)c1
InChIInChI=1S/C20H23N3O7/c1-28-13-7-11(8-14(9-13)29-2)3-6-16(25)30-10-15(24)17-18(21)23(12-4-5-12)20(27)22-19(17)26/h7-9,12H,3-6,10,21H2,1-2H3,(H,22,26,27)
InChIKeyWPZDDVXUKVTIFP-UHFFFAOYSA-N
XLogP0.83
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate with MolForge

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Related Compounds

6-amino-1-cyclopropyl-5-[2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 55578410
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
6-amino-1-cyclopropyl-5-[2-(dibenzylamino)acetyl]pyrimidine-2,4-dione
CID 18124231
6-amino-1-cyclopropyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360297
6-amino-1-cyclopropyl-5-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24600717
6-amino-1-cyclopropyl-5-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 9261805
6-amino-1-cyclopropyl-5-[2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 40814465
6-amino-1-cyclopropyl-5-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 25330306
6-amino-1-cyclopropyl-5-[2-(5-phenyltetrazol-2-yl)acetyl]pyrimidine-2,4-dione
CID 38846872
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7702059
6-amino-1-cyclopropyl-5-(2-quinolin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360293
6-amino-1-cyclopropyl-5-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 34788383

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The IUPAC name of [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate (CID 9477118) is [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc(OC)c1.
What is the InChIKey of [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The InChIKey is WPZDDVXUKVTIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-28-13-7-11(8-14(9-13)29-2)3-6-16(25)30-10-15(24)17-18(21)23(12-4-5-12)20(27)22-19(17)26/h7-9,12H,3-6,10,21H2,1-2H3,(H,22,26,27).
What are the key properties of [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate?
[2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate has a molecular weight of 417.42 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-cyclopropyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 9477118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).