2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide

C21H29N5O4 — CID 169167801

IUPAC2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
SMILESCCn1c(=O)c(C(=O)CN(C)C(C(N)=O)C(C)C)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H29N5O4/c1-5-25-20(29)16(15(27)12-24(4)17(13(2)3)19(23)28)18(22)26(21(25)30)11-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12,22H2,1-4H3,(H2,23,28)
InChIKeyOATJHAHGWADXGZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.28
Rot. Bonds9

About 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide

2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide (PubChem CID 169167801) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
PubChem CID169167801
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
SMILESCCn1c(=O)c(C(=O)CN(C)C(C(N)=O)C(C)C)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H29N5O4/c1-5-25-20(29)16(15(27)12-24(4)17(13(2)3)19(23)28)18(22)26(21(25)30)11-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12,22H2,1-4H3,(H2,23,28)
InChIKeyOATJHAHGWADXGZ-UHFFFAOYSA-N
XLogP0.28
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide with MolForge

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Related Compounds

6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-5-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2115380
6-amino-1-benzyl-3-ethyl-5-[2-[2-hydroxyethyl(propyl)amino]acetyl]pyrimidine-2,4-dione
CID 78820474
6-amino-1-benzyl-5-[2-[(3-chlorophenyl)methyl-methylamino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2483737
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-3-ethyl-5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2086357
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
CID 9265608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide (CID 169167801) is 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide is CCn1c(=O)c(C(=O)CN(C)C(C(N)=O)C(C)C)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide?
The InChIKey is OATJHAHGWADXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-5-25-20(29)16(15(27)12-24(4)17(13(2)3)19(23)28)18(22)26(21(25)30)11-14-9-7-6-8-10-14/h6-10,13,17H,5,11-12,22H2,1-4H3,(H2,23,28).
What are the key properties of 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide?
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide has a molecular weight of 415.49 g/mol, XLogP of 0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 169167801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).