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

C20H22ClN3O3 — CID 135171287

IUPAC6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CC3)CC1
InChIInChI=1S/C20H22ClN3O3/c1-12-19(21)22-18(11-25)23-20(12)24-8-6-14(7-9-24)27-15-4-2-13-3-5-17(26)16(13)10-15/h2,4,10,14,25H,3,5-9,11H2,1H3
InChIKeyIQNHWPXHGUBDEK-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.11
Rot. Bonds4

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

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 135171287) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID135171287
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CC3)CC1
InChIInChI=1S/C20H22ClN3O3/c1-12-19(21)22-18(11-25)23-20(12)24-8-6-14(7-9-24)27-15-4-2-13-3-5-17(26)16(13)10-15/h2,4,10,14,25H,3,5-9,11H2,1H3
InChIKeyIQNHWPXHGUBDEK-UHFFFAOYSA-N
XLogP3.11
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.11
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-2,3-dihydroinden-1-one?
The IUPAC name of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 135171287) is 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CC3)CC1.
What is the InChIKey of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is IQNHWPXHGUBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-12-19(21)22-18(11-25)23-20(12)24-8-6-14(7-9-24)27-15-4-2-13-3-5-17(26)16(13)10-15/h2,4,10,14,25H,3,5-9,11H2,1H3.
What are the key properties of 6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one?
6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 387.87 g/mol, XLogP of 3.11, 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-2,3-dihydroinden-1-one is sourced from PubChem (CID 135171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).