6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

C20H22ClFN4O3 — CID 135154089

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)C(F)C1
InChIInChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3
InChIKeyHRQUMOHPASIIPJ-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.51
Rot. Bonds4

About 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (PubChem CID 135154089) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID135154089
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)C(F)C1
InChIInChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3
InChIKeyHRQUMOHPASIIPJ-UHFFFAOYSA-N
XLogP2.51
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (CID 135154089) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)C(F)C1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The InChIKey is HRQUMOHPASIIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-11-18(21)23-17(10-27)24-19(11)26-6-5-16(15(22)9-26)29-13-4-3-12-8-25(2)20(28)14(12)7-13/h3-4,7,15-16,27H,5-6,8-10H2,1-2H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one has a molecular weight of 420.87 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 135154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).