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

C22H25ClN4O3 — CID 135154145

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C2CC2)C3)CC1
InChIInChI=1S/C22H25ClN4O3/c1-13-20(23)24-19(12-28)25-21(13)26-8-6-16(7-9-26)30-17-5-2-14-11-27(15-3-4-15)22(29)18(14)10-17/h2,5,10,15-16,28H,3-4,6-9,11-12H2,1H3
InChIKeyCRAOQWYESHEYMI-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.10
Rot. Bonds5

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

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one (PubChem CID 135154145) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one
PubChem CID135154145
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C2CC2)C3)CC1
InChIInChI=1S/C22H25ClN4O3/c1-13-20(23)24-19(12-28)25-21(13)26-8-6-16(7-9-26)30-17-5-2-14-11-27(15-3-4-15)22(29)18(14)10-17/h2,5,10,15-16,28H,3-4,6-9,11-12H2,1H3
InChIKeyCRAOQWYESHEYMI-UHFFFAOYSA-N
XLogP3.10
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-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]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one (CID 135154145) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C2CC2)C3)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one?
The InChIKey is CRAOQWYESHEYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-13-20(23)24-19(12-28)25-21(13)26-8-6-16(7-9-26)30-17-5-2-14-11-27(15-3-4-15)22(29)18(14)10-17/h2,5,10,15-16,28H,3-4,6-9,11-12H2,1H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one has a molecular weight of 428.92 g/mol, XLogP of 3.10, 5 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]piperidin-4-yl]oxy-2-cyclopropyl-3H-isoindol-1-one is sourced from PubChem (CID 135154145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).