4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one

C11H20N4O4 — CID 123396740

IUPAC4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
SMILESCC(Cn1ccc(N)nc1=O)C(O)C(O)C(N)CO
InChIInChI=1S/C11H20N4O4/c1-6(9(17)10(18)7(12)5-16)4-15-3-2-8(13)14-11(15)19/h2-3,6-7,9-10,16-18H,4-5,12H2,1H3,(H2,13,14,19)
InChIKeyYICBDGQAVXGQND-UHFFFAOYSA-N
MW272.31 g/mol
LogP-2.50
Rot. Bonds6

About 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one

4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one (PubChem CID 123396740) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
PubChem CID123396740
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
SMILESCC(Cn1ccc(N)nc1=O)C(O)C(O)C(N)CO
InChIInChI=1S/C11H20N4O4/c1-6(9(17)10(18)7(12)5-16)4-15-3-2-8(13)14-11(15)19/h2-3,6-7,9-10,16-18H,4-5,12H2,1H3,(H2,13,14,19)
InChIKeyYICBDGQAVXGQND-UHFFFAOYSA-N
XLogP-2.50
TPSA147.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)butyl]pyrimidin-2-one
CID 90410803
[3-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropyl]-trimethylazanium
CID 10515656
4-amino-1-[(2S)-2,4-dihydroxybutyl]pyrimidin-2-one
CID 102443241
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
CID 11565998
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
4-amino-1-[1-[(2R)-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70991882

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one (CID 123396740) is 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one is CC(Cn1ccc(N)nc1=O)C(O)C(O)C(N)CO.
What is the InChIKey of 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one?
The InChIKey is YICBDGQAVXGQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-6(9(17)10(18)7(12)5-16)4-15-3-2-8(13)14-11(15)19/h2-3,6-7,9-10,16-18H,4-5,12H2,1H3,(H2,13,14,19).
What are the key properties of 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one?
4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one has a molecular weight of 272.31 g/mol, XLogP of -2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one is sourced from PubChem (CID 123396740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).