[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate

C16H17ClN2O4 — CID 68875402

IUPAC[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc(C(C)C)c1OC(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-4-22-15-13(23-16(20)21)12(9(2)3)18-14(19-15)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,20,21)
InChIKeyJWGPKWWHDYPVAY-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.38
Rot. Bonds5

About [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate

[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate (PubChem CID 68875402) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate
PubChem CID68875402
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate
SMILESCCOc1nc(-c2ccc(Cl)cc2)nc(C(C)C)c1OC(=O)O
InChIInChI=1S/C16H17ClN2O4/c1-4-22-15-13(23-16(20)21)12(9(2)3)18-14(19-15)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,20,21)
InChIKeyJWGPKWWHDYPVAY-UHFFFAOYSA-N
XLogP4.38
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate (CID 68875402) is [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate is CCOc1nc(-c2ccc(Cl)cc2)nc(C(C)C)c1OC(=O)O.
What is the InChIKey of [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate?
The InChIKey is JWGPKWWHDYPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-4-22-15-13(23-16(20)21)12(9(2)3)18-14(19-15)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H,20,21).
What are the key properties of [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate?
[2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate has a molecular weight of 336.78 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-ethoxy-6-propan-2-ylpyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 68875402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).