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

C20H28N6O5 — CID 16963227

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
SMILESCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N6O5/c1-4-6-10-24(16-17(21)25(11-7-5-2)20(29)23-18(16)27)19(28)14-12-13(26(30)31)8-9-15(14)22-3/h8-9,12,22H,4-7,10-11,21H2,1-3H3,(H,23,27,29)
InChIKeyNWYCFFJPAIPYSE-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.32
Rot. Bonds10

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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide (PubChem CID 16963227) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
PubChem CID16963227
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
SMILESCCCCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N6O5/c1-4-6-10-24(16-17(21)25(11-7-5-2)20(29)23-18(16)27)19(28)14-12-13(26(30)31)8-9-15(14)22-3/h8-9,12,22H,4-7,10-11,21H2,1-3H3,(H,23,27,29)
InChIKeyNWYCFFJPAIPYSE-UHFFFAOYSA-N
XLogP2.32
TPSA156.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.32
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-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 18274242
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 16963220
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 16959407
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide
CID 25102359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-methylsulfanylbenzamide
CID 26185536
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-N-butyl-5-methoxybenzamide
CID 26185525
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 29309974
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpyrazine-2-carboxamide
CID 26185693
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(furan-2-yl)quinoline-4-carboxamide
CID 24979339

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide (CID 16963227) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide is CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1NC)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide?
The InChIKey is NWYCFFJPAIPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-4-6-10-24(16-17(21)25(11-7-5-2)20(29)23-18(16)27)19(28)14-12-13(26(30)31)8-9-15(14)22-3/h8-9,12,22H,4-7,10-11,21H2,1-3H3,(H,23,27,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide has a molecular weight of 432.48 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).