[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

C18H21ClN4O2 — CID 46978998

IUPAC[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C18H21ClN4O2/c1-20-18-21-10-14(11-22-18)17(24)23-8-6-13(7-9-23)12-25-16-4-2-15(19)3-5-16/h2-5,10-11,13H,6-9,12H2,1H3,(H,20,21,22)
InChIKeyRIBRKJONTTYHKR-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.10
Rot. Bonds5

About [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (PubChem CID 46978998) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
PubChem CID46978998
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
SMILESCNc1ncc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C18H21ClN4O2/c1-20-18-21-10-14(11-22-18)17(24)23-8-6-13(7-9-23)12-25-16-4-2-15(19)3-5-16/h2-5,10-11,13H,6-9,12H2,1H3,(H,20,21,22)
InChIKeyRIBRKJONTTYHKR-UHFFFAOYSA-N
XLogP3.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone (CID 46978998) is [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is CNc1ncc(C(=O)N2CCC(COc3ccc(Cl)cc3)CC2)cn1.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
The InChIKey is RIBRKJONTTYHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-20-18-21-10-14(11-22-18)17(24)23-8-6-13(7-9-23)12-25-16-4-2-15(19)3-5-16/h2-5,10-11,13H,6-9,12H2,1H3,(H,20,21,22).
What are the key properties of [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone?
[4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone has a molecular weight of 360.85 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 46978998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).