4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one

C12H14N4O4 — CID 3477793

IUPAC4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(C(C)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4/c1-4(7-9(17)13-5(2)14-10(7)18)8-11(19)15-6(3)16-12(8)20/h4H,1-3H3,(H2,13,14,17,18)(H2,15,16,19,20)
InChIKeyQKELRIVHQOWTFQ-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.03
Rot. Bonds2

About 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one

4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 3477793) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID3477793
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(C(C)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C12H14N4O4/c1-4(7-9(17)13-5(2)14-10(7)18)8-11(19)15-6(3)16-12(8)20/h4H,1-3H3,(H2,13,14,17,18)(H2,15,16,19,20)
InChIKeyQKELRIVHQOWTFQ-UHFFFAOYSA-N
XLogP0.03
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one (CID 3477793) is 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(O)c(C(C)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QKELRIVHQOWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-4(7-9(17)13-5(2)14-10(7)18)8-11(19)15-6(3)16-12(8)20/h4H,1-3H3,(H2,13,14,17,18)(H2,15,16,19,20).
What are the key properties of 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one?
4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 278.27 g/mol, XLogP of 0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[1-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3477793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).