N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide

C20H27N5O6 — CID 26211500

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-5-6-9-23(16-17(21)24(11-12(2)3)20(28)22-18(16)26)19(27)13-7-8-15(31-4)14(10-13)25(29)30/h7-8,10,12H,5-6,9,11,21H2,1-4H3,(H,22,26,28)
InChIKeyPXEWXEZMXXICLM-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.14
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide (PubChem CID 26211500) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
PubChem CID26211500
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
SMILESCCCCN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-5-6-9-23(16-17(21)24(11-12(2)3)20(28)22-18(16)26)19(27)13-7-8-15(31-4)14(10-13)25(29)30/h7-8,10,12H,5-6,9,11,21H2,1-4H3,(H,22,26,28)
InChIKeyPXEWXEZMXXICLM-UHFFFAOYSA-N
XLogP2.14
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 29298871
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-ethoxybenzamide
CID 26211467
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-4-(cyclopropylamino)-3-nitrobenzamide
CID 25102359
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 36669689
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4847773
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(2-oxopiperidin-1-yl)benzamide
CID 32620204
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 29298909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide (CID 26211500) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide is CCCCN(C(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide?
The InChIKey is PXEWXEZMXXICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-5-6-9-23(16-17(21)24(11-12(2)3)20(28)22-18(16)26)19(27)13-7-8-15(31-4)14(10-13)25(29)30/h7-8,10,12H,5-6,9,11,21H2,1-4H3,(H,22,26,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide has a molecular weight of 433.47 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 26211500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).