[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate

C17H17ClN2O4 — CID 68875553

IUPAC[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate
SMILESCC(C)Oc1nc(-c2ccc(Cl)cc2)nc(C2CC2)c1OC(=O)O
InChIInChI=1S/C17H17ClN2O4/c1-9(2)23-16-14(24-17(21)22)13(10-3-4-10)19-15(20-16)11-5-7-12(18)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyDLGBYSGDRKFLEC-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.52
Rot. Bonds5

About [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate

[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate (PubChem CID 68875553) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate
PubChem CID68875553
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate
SMILESCC(C)Oc1nc(-c2ccc(Cl)cc2)nc(C2CC2)c1OC(=O)O
InChIInChI=1S/C17H17ClN2O4/c1-9(2)23-16-14(24-17(21)22)13(10-3-4-10)19-15(20-16)11-5-7-12(18)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyDLGBYSGDRKFLEC-UHFFFAOYSA-N
XLogP4.52
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.52
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-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate (CID 68875553) is [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate is CC(C)Oc1nc(-c2ccc(Cl)cc2)nc(C2CC2)c1OC(=O)O.
What is the InChIKey of [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate?
The InChIKey is DLGBYSGDRKFLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-9(2)23-16-14(24-17(21)22)13(10-3-4-10)19-15(20-16)11-5-7-12(18)8-6-11/h5-10H,3-4H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate?
[2-(4-chlorophenyl)-4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate has a molecular weight of 348.79 g/mol, XLogP of 4.52, 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-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 68875553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).