1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione

C13H19BrN4O3 — CID 119435455

IUPAC1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione
SMILESCC(N)C1CCCCN1C(=O)Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H19BrN4O3/c1-8(15)10-4-2-3-5-18(10)11(19)7-17-6-9(14)12(20)16-13(17)21/h6,8,10H,2-5,7,15H2,1H3,(H,16,20,21)
InChIKeySQMNGGUOWAGPPW-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.03
Rot. Bonds3

About 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione

1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione (PubChem CID 119435455) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione
PubChem CID119435455
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione
SMILESCC(N)C1CCCCN1C(=O)Cn1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H19BrN4O3/c1-8(15)10-4-2-3-5-18(10)11(19)7-17-6-9(14)12(20)16-13(17)21/h6,8,10H,2-5,7,15H2,1H3,(H,16,20,21)
InChIKeySQMNGGUOWAGPPW-UHFFFAOYSA-N
XLogP0.03
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione (CID 119435455) is 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione is CC(N)C1CCCCN1C(=O)Cn1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione?
The InChIKey is SQMNGGUOWAGPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-8(15)10-4-2-3-5-18(10)11(19)7-17-6-9(14)12(20)16-13(17)21/h6,8,10H,2-5,7,15H2,1H3,(H,16,20,21).
What are the key properties of 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione?
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione has a molecular weight of 359.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 119435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).