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

C18H22ClN5O5 — CID 2553259

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H22ClN5O5/c1-3-5-9-22(14-15(20)23(8-4-2)18(27)21-16(14)25)17(26)11-6-7-12(19)13(10-11)24(28)29/h6-7,10H,3-5,8-9,20H2,1-2H3,(H,21,25,27)
InChIKeyUYMBCRAHVHFJCL-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.54
Rot. Bonds8

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

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide (PubChem CID 2553259) has the molecular formula C18H22ClN5O5 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide
PubChem CID2553259
Molecular FormulaC18H22ClN5O5
Molecular Weight423.86 g/mol
Exact Mass423.13
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H22ClN5O5/c1-3-5-9-22(14-15(20)23(8-4-2)18(27)21-16(14)25)17(26)11-6-7-12(19)13(10-11)24(28)29/h6-7,10H,3-5,8-9,20H2,1-2H3,(H,21,25,27)
InChIKeyUYMBCRAHVHFJCL-UHFFFAOYSA-N
XLogP2.54
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.54
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
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
2-amino-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
CID 44453562

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide (CID 2553259) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide is CCCCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide?
The InChIKey is UYMBCRAHVHFJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O5/c1-3-5-9-22(14-15(20)23(8-4-2)18(27)21-16(14)25)17(26)11-6-7-12(19)13(10-11)24(28)29/h6-7,10H,3-5,8-9,20H2,1-2H3,(H,21,25,27).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide has a molecular weight of 423.86 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 2553259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).