N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide

C20H26ClFN4O4 — CID 2714579

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26ClFN4O4/c1-4-5-8-25-18(23)17(19(28)24-20(25)29)26(10-12(2)3)16(27)11-30-13-6-7-15(22)14(21)9-13/h6-7,9,12H,4-5,8,10-11,23H2,1-3H3,(H,24,28,29)
InChIKeyFLPKYGBEWZRYJY-UHFFFAOYSA-N
MW440.90 g/mol
LogP2.78
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide (PubChem CID 2714579) has the molecular formula C20H26ClFN4O4 and a molecular weight of 440.90 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide
PubChem CID2714579
Molecular FormulaC20H26ClFN4O4
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26ClFN4O4/c1-4-5-8-25-18(23)17(19(28)24-20(25)29)26(10-12(2)3)16(27)11-30-13-6-7-15(22)14(21)9-13/h6-7,9,12H,4-5,8,10-11,23H2,1-3H3,(H,24,28,29)
InChIKeyFLPKYGBEWZRYJY-UHFFFAOYSA-N
XLogP2.78
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 52.78
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-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide (CID 2714579) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide is CCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide?
The InChIKey is FLPKYGBEWZRYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O4/c1-4-5-8-25-18(23)17(19(28)24-20(25)29)26(10-12(2)3)16(27)11-30-13-6-7-15(22)14(21)9-13/h6-7,9,12H,4-5,8,10-11,23H2,1-3H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide has a molecular weight of 440.90 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-4-fluorophenoxy)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2714579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).