N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

C21H22N6O5 — CID 16963220

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N6O5/c1-3-25(20(29)15-11-14(27(31)32)9-10-16(15)23-2)17-18(22)26(21(30)24-19(17)28)12-13-7-5-4-6-8-13/h4-11,23H,3,12,22H2,1-2H3,(H,24,28,30)
InChIKeyNFPFGSVKMLPUMW-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.78
Rot. Bonds7

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (PubChem CID 16963220) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
PubChem CID16963220
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N6O5/c1-3-25(20(29)15-11-14(27(31)32)9-10-16(15)23-2)17-18(22)26(21(30)24-19(17)28)12-13-7-5-4-6-8-13/h4-11,23H,3,12,22H2,1-2H3,(H,24,28,30)
InChIKeyNFPFGSVKMLPUMW-UHFFFAOYSA-N
XLogP1.78
TPSA156.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-nitrobenzamide
CID 43000040
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
CID 16963227
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2,4-dimethylbenzamide
CID 26176038
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(difluoromethoxy)-N-ethylbenzamide
CID 26175777
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-ethyl-3-propylthiourea
CID 9093587
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3-nitroanilino)acetamide
CID 26416728
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 26176034
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenoxybenzamide
CID 26175958
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methoxybenzamide
CID 8801143
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16961352
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-methoxyphenyl)acetamide
CID 8801145

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (CID 16963220) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide is CCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The InChIKey is NFPFGSVKMLPUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-3-25(20(29)15-11-14(27(31)32)9-10-16(15)23-2)17-18(22)26(21(30)24-19(17)28)12-13-7-5-4-6-8-13/h4-11,23H,3,12,22H2,1-2H3,(H,24,28,30).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide has a molecular weight of 438.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).