[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate

C18H21ClN2O3 — CID 68874039

IUPAC[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate
SMILESCCc1nc(-c2ccc(Cl)cc2)nc(C(CC)CC)c1OC(=O)O
InChIInChI=1S/C18H21ClN2O3/c1-4-11(5-2)15-16(24-18(22)23)14(6-3)20-17(21-15)12-7-9-13(19)10-8-12/h7-11H,4-6H2,1-3H3,(H,22,23)
InChIKeyMJJCUOUSCXLOBK-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.32
Rot. Bonds6

About [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate

[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate (PubChem CID 68874039) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate
PubChem CID68874039
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate
SMILESCCc1nc(-c2ccc(Cl)cc2)nc(C(CC)CC)c1OC(=O)O
InChIInChI=1S/C18H21ClN2O3/c1-4-11(5-2)15-16(24-18(22)23)14(6-3)20-17(21-15)12-7-9-13(19)10-8-12/h7-11H,4-6H2,1-3H3,(H,22,23)
InChIKeyMJJCUOUSCXLOBK-UHFFFAOYSA-N
XLogP5.32
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate (CID 68874039) is [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate is CCc1nc(-c2ccc(Cl)cc2)nc(C(CC)CC)c1OC(=O)O.
What is the InChIKey of [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate?
The InChIKey is MJJCUOUSCXLOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-4-11(5-2)15-16(24-18(22)23)14(6-3)20-17(21-15)12-7-9-13(19)10-8-12/h7-11H,4-6H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate?
[2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate has a molecular weight of 348.83 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-ethyl-6-pentan-3-ylpyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 68874039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).