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

C20H23ClN4O3 — CID 135154058

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)CC1
InChIInChI=1S/C20H23ClN4O3/c1-12-18(21)22-17(11-26)23-19(12)25-7-5-14(6-8-25)28-15-4-3-13-10-24(2)20(27)16(13)9-15/h3-4,9,14,26H,5-8,10-11H2,1-2H3
InChIKeyWZHCIPRPDGJPOV-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.56
Rot. Bonds4

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

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (PubChem CID 135154058) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID135154058
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)CC1
InChIInChI=1S/C20H23ClN4O3/c1-12-18(21)22-17(11-26)23-19(12)25-7-5-14(6-8-25)28-15-4-3-13-10-24(2)20(27)16(13)9-15/h3-4,9,14,26H,5-8,10-11H2,1-2H3
InChIKeyWZHCIPRPDGJPOV-UHFFFAOYSA-N
XLogP2.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (CID 135154058) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-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]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)C3)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The InChIKey is WZHCIPRPDGJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-12-18(21)22-17(11-26)23-19(12)25-7-5-14(6-8-25)28-15-4-3-13-10-24(2)20(27)16(13)9-15/h3-4,9,14,26H,5-8,10-11H2,1-2H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one has a molecular weight of 402.88 g/mol, XLogP of 2.56, 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]piperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 135154058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).