6-chloro-5-pentyl-1H-pyrimidine-2,4-dione

C9H13ClN2O2 — CID 23648510

IUPAC6-chloro-5-pentyl-1H-pyrimidine-2,4-dione
SMILESCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14)
InChIKeyXCFUGRSUKUUBGJ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.45
Rot. Bonds4

About 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione

6-chloro-5-pentyl-1H-pyrimidine-2,4-dione (PubChem CID 23648510) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-pentyl-1H-pyrimidine-2,4-dione
PubChem CID23648510
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-5-pentyl-1H-pyrimidine-2,4-dione
SMILESCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14)
InChIKeyXCFUGRSUKUUBGJ-UHFFFAOYSA-N
XLogP1.45
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione (CID 23648510) is 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione is CCCCCc1c(Cl)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione?
The InChIKey is XCFUGRSUKUUBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione?
6-chloro-5-pentyl-1H-pyrimidine-2,4-dione has a molecular weight of 216.67 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-pentyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23648510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).