4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

C13H22N4O — CID 135762393

IUPAC4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H22N4O/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyGNVKUGSJAQQSMC-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.82
Rot. Bonds1

About 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one

4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135762393) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135762393
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H22N4O/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18)
InChIKeyGNVKUGSJAQQSMC-UHFFFAOYSA-N
XLogP0.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135762393) is 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1.
What is the InChIKey of 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is GNVKUGSJAQQSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)10-9-11(18)15-12(14-10)17-7-5-16(4)6-8-17/h9H,5-8H2,1-4H3,(H,14,15,18).
What are the key properties of 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 250.35 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135762393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).