4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

C22H26N4O2 — CID 135882136

IUPAC4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESCc1cc(-c2cc(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)n2)c(C)o1
InChIInChI=1S/C22H26N4O2/c1-15-12-19(16(2)28-15)20-13-21(27)24-22(23-20)18-6-4-17(5-7-18)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,27)
InChIKeyGCGWZGLEBIMJME-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.06
Rot. Bonds4

About 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one

4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135882136) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135882136
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one
SMILESCc1cc(-c2cc(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)n2)c(C)o1
InChIInChI=1S/C22H26N4O2/c1-15-12-19(16(2)28-15)20-13-21(27)24-22(23-20)18-6-4-17(5-7-18)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,27)
InChIKeyGCGWZGLEBIMJME-UHFFFAOYSA-N
XLogP3.06
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one (CID 135882136) is 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is Cc1cc(-c2cc(=O)[nH]c(-c3ccc(CN4CCN(C)CC4)cc3)n2)c(C)o1.
What is the InChIKey of 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is GCGWZGLEBIMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-12-19(16(2)28-15)20-13-21(27)24-22(23-20)18-6-4-17(5-7-18)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,27).
What are the key properties of 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one?
4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 378.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylfuran-3-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135882136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).