2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one

C22H26FN3O3 — CID 136930811

IUPAC2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CCCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C22H26FN3O3/c1-14-15(2)24-19(25-22(14)29)4-3-5-20(27)26-12-10-17(11-13-26)21(28)16-6-8-18(23)9-7-16/h6-9,17H,3-5,10-13H2,1-2H3,(H,24,25,29)
InChIKeyKLWMWCPKUYNRPQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.97
Rot. Bonds6

About 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136930811) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136930811
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(CCCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)[nH]c(=O)c1C
InChIInChI=1S/C22H26FN3O3/c1-14-15(2)24-19(25-22(14)29)4-3-5-20(27)26-12-10-17(11-13-26)21(28)16-6-8-18(23)9-7-16/h6-9,17H,3-5,10-13H2,1-2H3,(H,24,25,29)
InChIKeyKLWMWCPKUYNRPQ-UHFFFAOYSA-N
XLogP2.97
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136930811) is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(CCCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is KLWMWCPKUYNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14-15(2)24-19(25-22(14)29)4-3-5-20(27)26-12-10-17(11-13-26)21(28)16-6-8-18(23)9-7-16/h6-9,17H,3-5,10-13H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 399.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136930811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).