6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid

C12H20N4O3 — CID 136958985

IUPAC6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-2-8(3-4-9(17)18)5-6-14-11-10(13)12(19)16-7-15-11/h7-8H,2-6,13H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyWNRCJLSJSXYCIT-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.05
Rot. Bonds8

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

6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid (PubChem CID 136958985) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid
PubChem CID136958985
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid
SMILESCCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-2-8(3-4-9(17)18)5-6-14-11-10(13)12(19)16-7-15-11/h7-8H,2-6,13H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyWNRCJLSJSXYCIT-UHFFFAOYSA-N
XLogP1.05
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid (CID 136958985) is 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid is CCC(CCNc1nc[nH]c(=O)c1N)CCC(=O)O.
What is the InChIKey of 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid?
The InChIKey is WNRCJLSJSXYCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-8(3-4-9(17)18)5-6-14-11-10(13)12(19)16-7-15-11/h7-8H,2-6,13H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid?
6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-ethylhexanoic acid is sourced from PubChem (CID 136958985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).