2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide

C21H28FN5O5 — CID 169168037

IUPAC2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
SMILESCCn1c(=O)c(C(=O)CN(CC(N)=O)C(C)C)c(N)n(Cc2ccc(F)cc2OC)c1=O
InChIInChI=1S/C21H28FN5O5/c1-5-26-20(30)18(15(28)10-25(12(2)3)11-17(23)29)19(24)27(21(26)31)9-13-6-7-14(22)8-16(13)32-4/h6-8,12H,5,9-11,24H2,1-4H3,(H2,23,29)
InChIKeyKDBBKIVKVRBMOW-UHFFFAOYSA-N
MW449.48 g/mol
LogP0.19
Rot. Bonds10

About 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide

2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide (PubChem CID 169168037) has the molecular formula C21H28FN5O5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
PubChem CID169168037
Molecular FormulaC21H28FN5O5
Molecular Weight449.48 g/mol
Exact Mass449.21
IUPAC Name2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
SMILESCCn1c(=O)c(C(=O)CN(CC(N)=O)C(C)C)c(N)n(Cc2ccc(F)cc2OC)c1=O
InChIInChI=1S/C21H28FN5O5/c1-5-26-20(30)18(15(28)10-25(12(2)3)11-17(23)29)19(24)27(21(26)31)9-13-6-7-14(22)8-16(13)32-4/h6-8,12H,5,9-11,24H2,1-4H3,(H2,23,29)
InChIKeyKDBBKIVKVRBMOW-UHFFFAOYSA-N
XLogP0.19
TPSA142.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide with MolForge

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Related Compounds

2-[[2-[4-amino-1,3-bis[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]-N,N-dimethylacetamide
CID 169167863
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 55373798
1-(5-fluoro-2-methoxyphenyl)-2-[propan-2-yl(propyl)amino]ethanone
CID 43795412
6-amino-1-benzyl-3-ethyl-5-[2-[2-hydroxyethyl(propyl)amino]acetyl]pyrimidine-2,4-dione
CID 78820474
2-[[2-(3-methoxyphenyl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 60680137
(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide
CID 169167916
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2115380
(2S)-2-ethoxy-N-[(4-fluoro-2-methoxyphenyl)methyl]propanamide
CID 126439717
6-amino-1-benzyl-3-ethyl-5-[2-[2-(trifluoromethoxy)anilino]acetyl]pyrimidine-2,4-dione
CID 24615094
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2500399
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24561946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide?
The IUPAC name of 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide (CID 169168037) is 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide is CCn1c(=O)c(C(=O)CN(CC(N)=O)C(C)C)c(N)n(Cc2ccc(F)cc2OC)c1=O.
What is the InChIKey of 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide?
The InChIKey is KDBBKIVKVRBMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O5/c1-5-26-20(30)18(15(28)10-25(12(2)3)11-17(23)29)19(24)27(21(26)31)9-13-6-7-14(22)8-16(13)32-4/h6-8,12H,5,9-11,24H2,1-4H3,(H2,23,29).
What are the key properties of 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide?
2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide has a molecular weight of 449.48 g/mol, XLogP of 0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-amino-1-ethyl-3-[(4-fluoro-2-methoxyphenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide is sourced from PubChem (CID 169168037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).