piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone

C21H27N5O — CID 10785072

IUPACpiperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(c3ncccn3)CC2)c1)N1CCCCC1
InChIInChI=1S/C21H27N5O/c27-20(25-10-2-1-3-11-25)19-7-4-6-18(16-19)17-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h4-9,16H,1-3,10-15,17H2
InChIKeyBTLHKHBOGIPHIA-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.42
Rot. Bonds4

About piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone

piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 10785072) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID10785072
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Namepiperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone
SMILESO=C(c1cccc(CN2CCN(c3ncccn3)CC2)c1)N1CCCCC1
InChIInChI=1S/C21H27N5O/c27-20(25-10-2-1-3-11-25)19-7-4-6-18(16-19)17-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h4-9,16H,1-3,10-15,17H2
InChIKeyBTLHKHBOGIPHIA-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone (CID 10785072) is piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone is O=C(c1cccc(CN2CCN(c3ncccn3)CC2)c1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is BTLHKHBOGIPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c27-20(25-10-2-1-3-11-25)19-7-4-6-18(16-19)17-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h4-9,16H,1-3,10-15,17H2.
What are the key properties of piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone?
piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 365.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 10785072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).