7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one

C21H24ClN3O3 — CID 135171035

IUPAC7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CCC3)CC1
InChIInChI=1S/C21H24ClN3O3/c1-13-20(22)23-19(12-26)24-21(13)25-9-7-15(8-10-25)28-16-6-5-14-3-2-4-18(27)17(14)11-16/h5-6,11,15,26H,2-4,7-10,12H2,1H3
InChIKeyXNSRMKYQCHSUKA-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.50
Rot. Bonds4

About 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one

7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 135171035) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID135171035
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CCC3)CC1
InChIInChI=1S/C21H24ClN3O3/c1-13-20(22)23-19(12-26)24-21(13)25-9-7-15(8-10-25)28-16-6-5-14-3-2-4-18(27)17(14)11-16/h5-6,11,15,26H,2-4,7-10,12H2,1H3
InChIKeyXNSRMKYQCHSUKA-UHFFFAOYSA-N
XLogP3.50
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one (CID 135171035) is 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)CCC3)CC1.
What is the InChIKey of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XNSRMKYQCHSUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13-20(22)23-19(12-26)24-21(13)25-9-7-15(8-10-25)28-16-6-5-14-3-2-4-18(27)17(14)11-16/h5-6,11,15,26H,2-4,7-10,12H2,1H3.
What are the key properties of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one?
7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 401.89 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 135171035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).