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

C25H31N7O2 — CID 50940173

IUPAC3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCN1CCN(c2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1
InChIInChI=1S/C25H31N7O2/c1-29-13-15-32(16-14-29)20-5-3-19(4-6-20)31-11-8-21(9-12-31)34-25-28-23(17-24(33)30(25)2)22-7-10-26-18-27-22/h3-7,10,17-18,21H,8-9,11-16H2,1-2H3
InChIKeySPADNWIHJLWHSB-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.04
Rot. Bonds5

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

3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 50940173) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID50940173
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCN1CCN(c2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1
InChIInChI=1S/C25H31N7O2/c1-29-13-15-32(16-14-29)20-5-3-19(4-6-20)31-11-8-21(9-12-31)34-25-28-23(17-24(33)30(25)2)22-7-10-26-18-27-22/h3-7,10,17-18,21H,8-9,11-16H2,1-2H3
InChIKeySPADNWIHJLWHSB-UHFFFAOYSA-N
XLogP2.04
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one (CID 50940173) is 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one is CN1CCN(c2ccc(N3CCC(Oc4nc(-c5ccncn5)cc(=O)n4C)CC3)cc2)CC1.
What is the InChIKey of 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is SPADNWIHJLWHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-29-13-15-32(16-14-29)20-5-3-19(4-6-20)31-11-8-21(9-12-31)34-25-28-23(17-24(33)30(25)2)22-7-10-26-18-27-22/h3-7,10,17-18,21H,8-9,11-16H2,1-2H3.
What are the key properties of 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one?
3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 461.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-4-yl]oxy-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 50940173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).