6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione

C9H14N2O3 — CID 54086591

IUPAC6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCC(C)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyMQXWHINSSZSZOQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.67
Rot. Bonds3

About 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione

6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 54086591) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID54086591
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCC(C)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyMQXWHINSSZSZOQ-UHFFFAOYSA-N
XLogP0.67
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione (CID 54086591) is 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione is CCCC(C)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is MQXWHINSSZSZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14).
What are the key properties of 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione?
6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-pentan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 54086591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).