[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate

C18H12ClFN2O4 — CID 69383562

IUPAC[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESCc1ccc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)cc1F
InChIInChI=1S/C18H12ClFN2O4/c1-10-6-7-11(8-13(10)20)16-21-9-15(26-18(23)24)17(22-16)25-14-5-3-2-4-12(14)19/h2-9H,1H3,(H,23,24)
InChIKeyCVTHFDBOEAUJBE-UHFFFAOYSA-N
MW374.76 g/mol
LogP5.09
Rot. Bonds4

About [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate

[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate (PubChem CID 69383562) has the molecular formula C18H12ClFN2O4 and a molecular weight of 374.76 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate
PubChem CID69383562
Molecular FormulaC18H12ClFN2O4
Molecular Weight374.76 g/mol
Exact Mass374.05
IUPAC Name[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate
SMILESCc1ccc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)cc1F
InChIInChI=1S/C18H12ClFN2O4/c1-10-6-7-11(8-13(10)20)16-21-9-15(26-18(23)24)17(22-16)25-14-5-3-2-4-12(14)19/h2-9H,1H3,(H,23,24)
InChIKeyCVTHFDBOEAUJBE-UHFFFAOYSA-N
XLogP5.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.76
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate (CID 69383562) is [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate is Cc1ccc(-c2ncc(OC(=O)O)c(Oc3ccccc3Cl)n2)cc1F.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is CVTHFDBOEAUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O4/c1-10-6-7-11(8-13(10)20)16-21-9-15(26-18(23)24)17(22-16)25-14-5-3-2-4-12(14)19/h2-9H,1H3,(H,23,24).
What are the key properties of [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate?
[4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 374.76 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(3-fluoro-4-methylphenyl)pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 69383562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).