6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C16H19ClN2O3 — CID 11244192

IUPAC6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cl)n(COCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c1-11(2)13-14(17)19(16(21)18-15(13)20)10-22-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,20,21)
InChIKeyPALBIVRDRABRDL-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.53
Rot. Bonds6

About 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 11244192) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID11244192
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cl)n(COCCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H19ClN2O3/c1-11(2)13-14(17)19(16(21)18-15(13)20)10-22-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,20,21)
InChIKeyPALBIVRDRABRDL-UHFFFAOYSA-N
XLogP2.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 11244192) is 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cl)n(COCCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is PALBIVRDRABRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-11(2)13-14(17)19(16(21)18-15(13)20)10-22-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,20,21).
What are the key properties of 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 322.79 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 11244192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).