2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C18H26N6O2 — CID 135885879

IUPAC2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C)CC3)c2C)n1
InChIInChI=1S/C18H26N6O2/c1-12-11-16(25)20-18(19-12)24-14(3)15(13(2)21-24)5-6-17(26)23-9-7-22(4)8-10-23/h11H,5-10H2,1-4H3,(H,19,20,25)
InChIKeyGISMOFVCJPUDFB-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.59
Rot. Bonds4

About 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135885879) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135885879
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C)CC3)c2C)n1
InChIInChI=1S/C18H26N6O2/c1-12-11-16(25)20-18(19-12)24-14(3)15(13(2)21-24)5-6-17(26)23-9-7-22(4)8-10-23/h11H,5-10H2,1-4H3,(H,19,20,25)
InChIKeyGISMOFVCJPUDFB-UHFFFAOYSA-N
XLogP0.59
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 135885879) is 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(C)CC3)c2C)n1.
What is the InChIKey of 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GISMOFVCJPUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-11-16(25)20-18(19-12)24-14(3)15(13(2)21-24)5-6-17(26)23-9-7-22(4)8-10-23/h11H,5-10H2,1-4H3,(H,19,20,25).
What are the key properties of 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 358.45 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135885879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).