1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone

C18H21ClN4O3 — CID 83283868

IUPAC1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(Oc3ccccc3Cl)ncn2)CC1C
InChIInChI=1S/C18H21ClN4O3/c1-13-10-22(7-8-23(13)18(24)11-25-2)16-9-17(21-12-20-16)26-15-6-4-3-5-14(15)19/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyGKRMRVLCRRROAV-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone

1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone (PubChem CID 83283868) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
PubChem CID83283868
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cc(Oc3ccccc3Cl)ncn2)CC1C
InChIInChI=1S/C18H21ClN4O3/c1-13-10-22(7-8-23(13)18(24)11-25-2)16-9-17(21-12-20-16)26-15-6-4-3-5-14(15)19/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyGKRMRVLCRRROAV-UHFFFAOYSA-N
XLogP2.61
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone (CID 83283868) is 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2cc(Oc3ccccc3Cl)ncn2)CC1C.
What is the InChIKey of 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
The InChIKey is GKRMRVLCRRROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-13-10-22(7-8-23(13)18(24)11-25-2)16-9-17(21-12-20-16)26-15-6-4-3-5-14(15)19/h3-6,9,12-13H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone?
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone has a molecular weight of 376.84 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 83283868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).