6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one

C19H20ClN3O4 — CID 135153972

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)OC3)CC1
InChIInChI=1S/C19H20ClN3O4/c1-11-17(20)21-16(9-24)22-18(11)23-6-4-13(5-7-23)27-14-3-2-12-10-26-19(25)15(12)8-14/h2-3,8,13,24H,4-7,9-10H2,1H3
InChIKeyUFFZDJDQOGCEBZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.65
Rot. Bonds4

About 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one (PubChem CID 135153972) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one
PubChem CID135153972
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)OC3)CC1
InChIInChI=1S/C19H20ClN3O4/c1-11-17(20)21-16(9-24)22-18(11)23-6-4-13(5-7-23)27-14-3-2-12-10-26-19(25)15(12)8-14/h2-3,8,13,24H,4-7,9-10H2,1H3
InChIKeyUFFZDJDQOGCEBZ-UHFFFAOYSA-N
XLogP2.65
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one (CID 135153972) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)OC3)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one?
The InChIKey is UFFZDJDQOGCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-17(20)21-16(9-24)22-18(11)23-6-4-13(5-7-23)27-14-3-2-12-10-26-19(25)15(12)8-14/h2-3,8,13,24H,4-7,9-10H2,1H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one has a molecular weight of 389.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 135153972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).