5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C13H20N4O3 — CID 70752201

IUPAC5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CCCCC(N)C2)c1=O
InChIInChI=1S/C13H20N4O3/c1-16-12(19)9(7-15-13(16)20)6-11(18)17-5-3-2-4-10(14)8-17/h7,10H,2-6,8,14H2,1H3,(H,15,20)
InChIKeyWJGFAJBXIKHAAB-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.04
Rot. Bonds2

About 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 70752201) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID70752201
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CC(=O)N2CCCCC(N)C2)c1=O
InChIInChI=1S/C13H20N4O3/c1-16-12(19)9(7-15-13(16)20)6-11(18)17-5-3-2-4-10(14)8-17/h7,10H,2-6,8,14H2,1H3,(H,15,20)
InChIKeyWJGFAJBXIKHAAB-UHFFFAOYSA-N
XLogP-1.04
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 70752201) is 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CC(=O)N2CCCCC(N)C2)c1=O.
What is the InChIKey of 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WJGFAJBXIKHAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-12(19)9(7-15-13(16)20)6-11(18)17-5-3-2-4-10(14)8-17/h7,10H,2-6,8,14H2,1H3,(H,15,20).
What are the key properties of 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminoazepan-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70752201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).