3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one

C25H31N7O2 — CID 50939812

IUPAC3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(OC2CCN(c3ccc(CN4CCNCC4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C25H31N7O2/c1-30-24(33)16-23(22-6-9-27-18-28-22)29-25(30)34-21-7-12-32(13-8-21)20-4-2-19(3-5-20)17-31-14-10-26-11-15-31/h2-6,9,16,18,21,26H,7-8,10-15,17H2,1H3
InChIKeyBBMUGMQIECXEBJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.69
Rot. Bonds6

About 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one

3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 50939812) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID50939812
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(OC2CCN(c3ccc(CN4CCNCC4)cc3)CC2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C25H31N7O2/c1-30-24(33)16-23(22-6-9-27-18-28-22)29-25(30)34-21-7-12-32(13-8-21)20-4-2-19(3-5-20)17-31-14-10-26-11-15-31/h2-6,9,16,18,21,26H,7-8,10-15,17H2,1H3
InChIKeyBBMUGMQIECXEBJ-UHFFFAOYSA-N
XLogP1.69
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one (CID 50939812) is 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(OC2CCN(c3ccc(CN4CCNCC4)cc3)CC2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is BBMUGMQIECXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-30-24(33)16-23(22-6-9-27-18-28-22)29-25(30)34-21-7-12-32(13-8-21)20-4-2-19(3-5-20)17-31-14-10-26-11-15-31/h2-6,9,16,18,21,26H,7-8,10-15,17H2,1H3.
What are the key properties of 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 461.57 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[4-(piperazin-1-ylmethyl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 50939812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).