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

C17H20F2N4O — CID 135434838

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O
InChIInChI=1S/C17H20F2N4O/c1-11-15(10-12-13(18)4-3-5-14(12)19)20-17(21-16(11)24)23-8-6-22(2)7-9-23/h3-5H,6-10H2,1-2H3,(H,20,21,24)
InChIKeyODHKZVYEHOOCBF-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.70
Rot. Bonds3

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

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135434838) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135434838
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O
InChIInChI=1S/C17H20F2N4O/c1-11-15(10-12-13(18)4-3-5-14(12)19)20-17(21-16(11)24)23-8-6-22(2)7-9-23/h3-5H,6-10H2,1-2H3,(H,20,21,24)
InChIKeyODHKZVYEHOOCBF-UHFFFAOYSA-N
XLogP1.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 135434838) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is ODHKZVYEHOOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-11-15(10-12-13(18)4-3-5-14(12)19)20-17(21-16(11)24)23-8-6-22(2)7-9-23/h3-5H,6-10H2,1-2H3,(H,20,21,24).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 334.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135434838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).