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

C18H23N5O6 — CID 4848018

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O6/c1-4-7-22-15(19)14(16(24)20-18(22)26)21(8-9-29-3)17(25)12-5-6-13(23(27)28)11(2)10-12/h5-6,10H,4,7-9,19H2,1-3H3,(H,20,24,26)
InChIKeyUMYBABQINCMBAS-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.04
Rot. Bonds8

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

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide (PubChem CID 4848018) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide
PubChem CID4848018
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O6/c1-4-7-22-15(19)14(16(24)20-18(22)26)21(8-9-29-3)17(25)12-5-6-13(23(27)28)11(2)10-12/h5-6,10H,4,7-9,19H2,1-3H3,(H,20,24,26)
InChIKeyUMYBABQINCMBAS-UHFFFAOYSA-N
XLogP1.04
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide (CID 4848018) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide is CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide?
The InChIKey is UMYBABQINCMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-4-7-22-15(19)14(16(24)20-18(22)26)21(8-9-29-3)17(25)12-5-6-13(23(27)28)11(2)10-12/h5-6,10H,4,7-9,19H2,1-3H3,(H,20,24,26).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide has a molecular weight of 405.41 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4848018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).