(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide

C21H26FN5O4 — CID 169167858

IUPAC(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(N)=O)c(N)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H26FN5O4/c1-2-26-20(30)17(16(28)12-25-9-4-3-8-15(25)19(24)29)18(23)27(21(26)31)11-13-6-5-7-14(22)10-13/h5-7,10,15H,2-4,8-9,11-12,23H2,1H3,(H2,24,29)/t15-/m1/s1
InChIKeyIWNYERFMHGTYOQ-OAHLLOKOSA-N
MW431.47 g/mol
LogP0.32
Rot. Bonds7

About (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide

(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide (PubChem CID 169167858) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
PubChem CID169167858
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(N)=O)c(N)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C21H26FN5O4/c1-2-26-20(30)17(16(28)12-25-9-4-3-8-15(25)19(24)29)18(23)27(21(26)31)11-13-6-5-7-14(22)10-13/h5-7,10,15H,2-4,8-9,11-12,23H2,1H3,(H2,24,29)/t15-/m1/s1
InChIKeyIWNYERFMHGTYOQ-OAHLLOKOSA-N
XLogP0.32
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[2-[4-amino-1-ethyl-2,6-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
CID 169168003
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2105210
6-amino-5-[2-(2-cyclobutylpiperidin-1-yl)acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 169167939
6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 169167799
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 26006311
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-3-ethyl-1-(3-fluorophenyl)-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 169167848
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
CID 9265608
6-amino-5-[2-[2-[amino(hydroxy)methyl]piperidin-1-yl]acetyl]-1,3-bis[(4-methylphenyl)methyl]pyrimidine-2,4-dione
CID 170196961
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723
6-amino-1-benzyl-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione;N-(2,2-dimethylpropyl)formamide
CID 169167959

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide (CID 169167858) is (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide is CCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(N)=O)c(N)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide?
The InChIKey is IWNYERFMHGTYOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-2-26-20(30)17(16(28)12-25-9-4-3-8-15(25)19(24)29)18(23)27(21(26)31)11-13-6-5-7-14(22)10-13/h5-7,10,15H,2-4,8-9,11-12,23H2,1H3,(H2,24,29)/t15-/m1/s1.
What are the key properties of (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide?
(2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-amino-1-ethyl-3-[(3-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 169167858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).