N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide

C20H27N5O6 — CID 25102642

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide
SMILESCC(C)CN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-12(2)9-23(16(26)11-31-15-7-5-14(6-8-15)25(29)30)17-18(21)24(10-13(3)4)20(28)22-19(17)27/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,27,28)
InChIKeyQEYMNJYQQSMJDD-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.75
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide (PubChem CID 25102642) 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-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide
PubChem CID25102642
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide
SMILESCC(C)CN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6/c1-12(2)9-23(16(26)11-31-15-7-5-14(6-8-15)25(29)30)17-18(21)24(10-13(3)4)20(28)22-19(17)27/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,27,28)
InChIKeyQEYMNJYQQSMJDD-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide (CID 25102642) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide is CC(C)CN(C(=O)COc1ccc([N+](=O)[O-])cc1)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-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is QEYMNJYQQSMJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6/c1-12(2)9-23(16(26)11-31-15-7-5-14(6-8-15)25(29)30)17-18(21)24(10-13(3)4)20(28)22-19(17)27/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,27,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 433.47 g/mol, XLogP of 1.75, 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-(2-methylpropyl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 25102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).