N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide

C17H20ClN5O5 — CID 4847841

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20ClN5O5/c1-3-5-8-22-14(19)13(15(24)20-17(22)26)21(4-2)16(25)10-6-7-11(18)12(9-10)23(27)28/h6-7,9H,3-5,8,19H2,1-2H3,(H,20,24,26)
InChIKeyXMWUINJAUBDHCU-UHFFFAOYSA-N
MW409.83 g/mol
LogP2.15
Rot. Bonds7

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide (PubChem CID 4847841) has the molecular formula C17H20ClN5O5 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide
PubChem CID4847841
Molecular FormulaC17H20ClN5O5
Molecular Weight409.83 g/mol
Exact Mass409.12
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide
SMILESCCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20ClN5O5/c1-3-5-8-22-14(19)13(15(24)20-17(22)26)21(4-2)16(25)10-6-7-11(18)12(9-10)23(27)28/h6-7,9H,3-5,8,19H2,1-2H3,(H,20,24,26)
InChIKeyXMWUINJAUBDHCU-UHFFFAOYSA-N
XLogP2.15
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzamide
CID 755229
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
Benzamide, 3-nitro-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-
CID 508729
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2376687
4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2428279
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide
CID 2553259
4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 2672709
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2932899
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-nitrobenzamide
CID 3108260
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4848031
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 4848300

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide (CID 4847841) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide is CCCCn1c(N)c(N(CC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide?
The InChIKey is XMWUINJAUBDHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O5/c1-3-5-8-22-14(19)13(15(24)20-17(22)26)21(4-2)16(25)10-6-7-11(18)12(9-10)23(27)28/h6-7,9H,3-5,8,19H2,1-2H3,(H,20,24,26).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-chloro-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 4847841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).