4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one

C16H22N4O4 — CID 4070642

IUPAC4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(CC(Cc2c(O)nc(C)[nH]c2=O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H22N4O4/c1-7(2)10(5-11-13(21)17-8(3)18-14(11)22)6-12-15(23)19-9(4)20-16(12)24/h7,10H,5-6H2,1-4H3,(H2,17,18,21,22)(H2,19,20,23,24)
InChIKeyRXLFVBJOEWSBGA-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.94
Rot. Bonds5

About 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one

4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 4070642) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID4070642
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(CC(Cc2c(O)nc(C)[nH]c2=O)C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H22N4O4/c1-7(2)10(5-11-13(21)17-8(3)18-14(11)22)6-12-15(23)19-9(4)20-16(12)24/h7,10H,5-6H2,1-4H3,(H2,17,18,21,22)(H2,19,20,23,24)
InChIKeyRXLFVBJOEWSBGA-UHFFFAOYSA-N
XLogP0.94
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one (CID 4070642) is 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(O)c(CC(Cc2c(O)nc(C)[nH]c2=O)C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is RXLFVBJOEWSBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-7(2)10(5-11-13(21)17-8(3)18-14(11)22)6-12-15(23)19-9(4)20-16(12)24/h7,10H,5-6H2,1-4H3,(H2,17,18,21,22)(H2,19,20,23,24).
What are the key properties of 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one?
4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 334.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[2-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-3-methylbutyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 4070642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).