4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one

C20H28N4O — CID 135402502

IUPAC4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C20H28N4O/c1-15(2)9-10-18-16(3)21-20(22-19(18)25)24-13-11-23(12-14-24)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,21,22,25)
InChIKeyJTQLXTDOKXYNQL-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.99
Rot. Bonds5

About 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one

4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135402502) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135402502
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C20H28N4O/c1-15(2)9-10-18-16(3)21-20(22-19(18)25)24-13-11-23(12-14-24)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,21,22,25)
InChIKeyJTQLXTDOKXYNQL-UHFFFAOYSA-N
XLogP2.99
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135402502) is 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one is Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is JTQLXTDOKXYNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15(2)9-10-18-16(3)21-20(22-19(18)25)24-13-11-23(12-14-24)17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3,(H,21,22,25).
What are the key properties of 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 340.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).