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

C21H30N4O4 — CID 2558694

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide
SMILESCc1ccccc1OCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O4/c1-13(2)10-24(17(26)12-29-16-9-7-6-8-15(16)5)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28)
InChIKeyXWJZQKPIPXFQBN-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.15
Rot. Bonds8

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

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide (PubChem CID 2558694) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide
PubChem CID2558694
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide
SMILESCc1ccccc1OCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N4O4/c1-13(2)10-24(17(26)12-29-16-9-7-6-8-15(16)5)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28)
InChIKeyXWJZQKPIPXFQBN-UHFFFAOYSA-N
XLogP2.15
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide (CID 2558694) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide is Cc1ccccc1OCC(=O)N(CC(C)C)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]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide?
The InChIKey is XWJZQKPIPXFQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13(2)10-24(17(26)12-29-16-9-7-6-8-15(16)5)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide has a molecular weight of 402.50 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).