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

C19H21ClN4O3 — CID 135171045

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)NC3)CC1
InChIInChI=1S/C19H21ClN4O3/c1-11-17(20)22-16(10-25)23-18(11)24-6-4-13(5-7-24)27-14-3-2-12-9-21-19(26)15(12)8-14/h2-3,8,13,25H,4-7,9-10H2,1H3,(H,21,26)
InChIKeyXWVLVBJJDBUWPM-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.22
Rot. Bonds4

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

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one (PubChem CID 135171045) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one
PubChem CID135171045
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)NC3)CC1
InChIInChI=1S/C19H21ClN4O3/c1-11-17(20)22-16(10-25)23-18(11)24-6-4-13(5-7-24)27-14-3-2-12-9-21-19(26)15(12)8-14/h2-3,8,13,25H,4-7,9-10H2,1H3,(H,21,26)
InChIKeyXWVLVBJJDBUWPM-UHFFFAOYSA-N
XLogP2.22
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one (CID 135171045) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)NC3)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one?
The InChIKey is XWVLVBJJDBUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11-17(20)22-16(10-25)23-18(11)24-6-4-13(5-7-24)27-14-3-2-12-9-21-19(26)15(12)8-14/h2-3,8,13,25H,4-7,9-10H2,1H3,(H,21,26).
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroisoindol-1-one has a molecular weight of 388.86 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 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-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 135171045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).