4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid

C13H22N4O3 — CID 136958990

IUPAC4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C13H22N4O3/c1-2-3-9(4-5-10(18)19)6-7-15-12-11(14)13(20)17-8-16-12/h8-9H,2-7,14H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyZUTGFDVTIKWYAT-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.44
Rot. Bonds9

About 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid

4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid (PubChem CID 136958990) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
PubChem CID136958990
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C13H22N4O3/c1-2-3-9(4-5-10(18)19)6-7-15-12-11(14)13(20)17-8-16-12/h8-9H,2-7,14H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyZUTGFDVTIKWYAT-UHFFFAOYSA-N
XLogP1.44
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-(2-ethylbutylamino)-1H-pyrimidin-6-one
CID 136977396
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
5-amino-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864257
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-ethylbutanoic acid
CID 136959295
5-amino-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679983
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 136843233
5-amino-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703841
5-amino-4-(2-cyclobutylethylamino)-1H-pyrimidin-6-one
CID 136977117
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289
5-amino-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976247

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid (CID 136958990) is 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O.
What is the InChIKey of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
The InChIKey is ZUTGFDVTIKWYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-2-3-9(4-5-10(18)19)6-7-15-12-11(14)13(20)17-8-16-12/h8-9H,2-7,14H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid?
4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 136958990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).