1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone

C18H29N5O — CID 137341546

IUPAC1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCC(CN3CCN(C)CC3)CC2)nc1C
InChIInChI=1S/C18H29N5O/c1-14-17(15(2)24)12-19-18(20-14)23-6-4-16(5-7-23)13-22-10-8-21(3)9-11-22/h12,16H,4-11,13H2,1-3H3
InChIKeyFFGNUDPMDPLVSM-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.45
Rot. Bonds4

About 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 137341546) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone
PubChem CID137341546
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCC(CN3CCN(C)CC3)CC2)nc1C
InChIInChI=1S/C18H29N5O/c1-14-17(15(2)24)12-19-18(20-14)23-6-4-16(5-7-23)13-22-10-8-21(3)9-11-22/h12,16H,4-11,13H2,1-3H3
InChIKeyFFGNUDPMDPLVSM-UHFFFAOYSA-N
XLogP1.45
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone (CID 137341546) is 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCC(CN3CCN(C)CC3)CC2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone?
The InChIKey is FFGNUDPMDPLVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-17(15(2)24)12-19-18(20-14)23-6-4-16(5-7-23)13-22-10-8-21(3)9-11-22/h12,16H,4-11,13H2,1-3H3.
What are the key properties of 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 137341546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).