[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C23H27N4O3+ — CID 2684384

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCCn1c(=O)c(C(=O)C[NH2+][C@@H](C)c2ccccc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3/c1-3-26-22(29)20(19(28)14-25-16(2)18-12-8-5-9-13-18)21(24)27(23(26)30)15-17-10-6-4-7-11-17/h4-13,16,25H,3,14-15,24H2,1-2H3/p+1/t16-/m0/s1
InChIKeyQMJQRBDMPBVHIX-INIZCTEOSA-O
MW407.49 g/mol
LogP1.17
Rot. Bonds8

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 2684384) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID2684384
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCCn1c(=O)c(C(=O)C[NH2+][C@@H](C)c2ccccc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3/c1-3-26-22(29)20(19(28)14-25-16(2)18-12-8-5-9-13-18)21(24)27(23(26)30)15-17-10-6-4-7-11-17/h4-13,16,25H,3,14-15,24H2,1-2H3/p+1/t16-/m0/s1
InChIKeyQMJQRBDMPBVHIX-INIZCTEOSA-O
XLogP1.17
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-cyclooctylazanium
CID 9265608
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-3-ethyl-5-[2-[1-(2-fluorophenyl)ethylamino]acetyl]pyrimidine-2,4-dione
CID 18086102
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
2-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methylamino]-3-methylbutanamide
CID 169167801
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
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-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 24583415
6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 8675009

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 2684384) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is CCn1c(=O)c(C(=O)C[NH2+][C@@H](C)c2ccccc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is QMJQRBDMPBVHIX-INIZCTEOSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-3-26-22(29)20(19(28)14-25-16(2)18-12-8-5-9-13-18)21(24)27(23(26)30)15-17-10-6-4-7-11-17/h4-13,16,25H,3,14-15,24H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 407.49 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 2684384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).