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

C23H28N5O3+ — CID 8635442

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+](C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O3/c1-16(18-12-8-5-9-13-18)26(2)15-19(29)27(3)20-21(24)28(23(31)25-22(20)30)14-17-10-6-4-7-11-17/h4-13,16H,14-15,24H2,1-3H3,(H,25,30,31)/p+1/t16-/m0/s1
InChIKeyKCVLCVVKHJJCHW-INIZCTEOSA-O
MW422.51 g/mol
LogP0.41
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 8635442) has the molecular formula C23H28N5O3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
PubChem CID8635442
Molecular FormulaC23H28N5O3+
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+](C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O3/c1-16(18-12-8-5-9-13-18)26(2)15-19(29)27(3)20-21(24)28(23(31)25-22(20)30)14-17-10-6-4-7-11-17/h4-13,16H,14-15,24H2,1-3H3,(H,25,30,31)/p+1/t16-/m0/s1
InChIKeyKCVLCVVKHJJCHW-INIZCTEOSA-O
XLogP0.41
TPSA105.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenylbutanamide
CID 24686728
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-chlorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848050
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-ethyl-N-methylbenzamide
CID 7998139
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium (CID 8635442) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium is C[C@@H](c1ccccc1)[NH+](C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is KCVLCVVKHJJCHW-INIZCTEOSA-O. The full InChI is InChI=1S/C23H27N5O3/c1-16(18-12-8-5-9-13-18)26(2)15-19(29)27(3)20-21(24)28(23(31)25-22(20)30)14-17-10-6-4-7-11-17/h4-13,16H,14-15,24H2,1-3H3,(H,25,30,31)/p+1/t16-/m0/s1.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 422.51 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 8635442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).