N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide

C20H27ClN4O4 — CID 24686952

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H27ClN4O4/c1-4-6-11-24(16-17(22)25(10-5-2)20(28)23-18(16)26)19(27)13(3)29-15-9-7-8-14(21)12-15/h7-9,12-13H,4-6,10-11,22H2,1-3H3,(H,23,26,28)
InChIKeyQBUBVZFRVKPXIT-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.78
Rot. Bonds9

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide (PubChem CID 24686952) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide
PubChem CID24686952
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide
SMILESCCCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H27ClN4O4/c1-4-6-11-24(16-17(22)25(10-5-2)20(28)23-18(16)26)19(27)13(3)29-15-9-7-8-14(21)12-15/h7-9,12-13H,4-6,10-11,22H2,1-3H3,(H,23,26,28)
InChIKeyQBUBVZFRVKPXIT-UHFFFAOYSA-N
XLogP2.78
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
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-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide (CID 24686952) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide is CCCCN(C(=O)C(C)Oc1cccc(Cl)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide?
The InChIKey is QBUBVZFRVKPXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-4-6-11-24(16-17(22)25(10-5-2)20(28)23-18(16)26)19(27)13(3)29-15-9-7-8-14(21)12-15/h7-9,12-13H,4-6,10-11,22H2,1-3H3,(H,23,26,28).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide has a molecular weight of 422.91 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-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 24686952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).