N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide

C25H29N6O3+ — CID 4879326

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide
SMILESCN(C(=O)C[NH+]1C(C(C)(C)C)=Nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N6O3/c1-25(2,3)23-27-17-12-8-9-13-18(17)30(23)15-19(32)29(4)20-21(26)31(24(34)28-22(20)33)14-16-10-6-5-7-11-16/h5-13H,14-15,26H2,1-4H3,(H,28,33,34)/p+1
InChIKeyYITCXCVMGYLCTR-UHFFFAOYSA-O
MW461.55 g/mol
LogP1.44
Rot. Bonds5

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide (PubChem CID 4879326) has the molecular formula C25H29N6O3+ and a molecular weight of 461.55 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide
PubChem CID4879326
Molecular FormulaC25H29N6O3+
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide
SMILESCN(C(=O)C[NH+]1C(C(C)(C)C)=Nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N6O3/c1-25(2,3)23-27-17-12-8-9-13-18(17)30(23)15-19(32)29(4)20-21(26)31(24(34)28-22(20)33)14-16-10-6-5-7-11-16/h5-13H,14-15,26H2,1-4H3,(H,28,33,34)/p+1
InChIKeyYITCXCVMGYLCTR-UHFFFAOYSA-O
XLogP1.44
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
(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)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 2460448
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 24982695
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)-4-ethyl-N-methylbenzamide
CID 7998139
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)-2-[(4-chlorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848050
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 55537745
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]-methyl-[(1S)-1-phenylethyl]azanium
CID 8635442
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18193701

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide (CID 4879326) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide is CN(C(=O)C[NH+]1C(C(C)(C)C)=Nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide?
The InChIKey is YITCXCVMGYLCTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N6O3/c1-25(2,3)23-27-17-12-8-9-13-18(17)30(23)15-19(32)29(4)20-21(26)31(24(34)28-22(20)33)14-16-10-6-5-7-11-16/h5-13H,14-15,26H2,1-4H3,(H,28,33,34)/p+1.
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide has a molecular weight of 461.55 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-tert-butyl-1H-benzimidazol-1-ium-1-yl)-N-methylacetamide is sourced from PubChem (CID 4879326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).