N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C19H20N6O7 — CID 55339175

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCn1c(N)c(N(C)C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N6O7/c1-3-4-8-23-15(20)14(16(27)21-19(23)30)22(2)12(26)9-24-17(28)10-6-5-7-11(25(31)32)13(10)18(24)29/h5-7H,3-4,8-9,20H2,1-2H3,(H,21,27,30)
InChIKeyDOYBJGCICIXBEB-UHFFFAOYSA-N
MW444.40 g/mol
LogP0.09
Rot. Bonds7

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55339175) has the molecular formula C19H20N6O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID55339175
Molecular FormulaC19H20N6O7
Molecular Weight444.40 g/mol
Exact Mass444.14
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCCCn1c(N)c(N(C)C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N6O7/c1-3-4-8-23-15(20)14(16(27)21-19(23)30)22(2)12(26)9-24-17(28)10-6-5-7-11(25(31)32)13(10)18(24)29/h5-7H,3-4,8-9,20H2,1-2H3,(H,21,27,30)
InChIKeyDOYBJGCICIXBEB-UHFFFAOYSA-N
XLogP0.09
TPSA181.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55339175) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCCCn1c(N)c(N(C)C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is DOYBJGCICIXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O7/c1-3-4-8-23-15(20)14(16(27)21-19(23)30)22(2)12(26)9-24-17(28)10-6-5-7-11(25(31)32)13(10)18(24)29/h5-7H,3-4,8-9,20H2,1-2H3,(H,21,27,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 444.40 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).