1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one

C21H20FN5O2 — CID 68694588

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one
SMILESCC1(C)CCn2c(nc(-c3ccncn3)cc2=O)N1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-21(2)8-10-26-19(29)11-17(16-7-9-23-13-24-16)25-20(26)27(21)12-18(28)14-3-5-15(22)6-4-14/h3-7,9,11,13H,8,10,12H2,1-2H3
InChIKeyDEHJEJDOMUCLTL-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one

1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one (PubChem CID 68694588) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one
PubChem CID68694588
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one
SMILESCC1(C)CCn2c(nc(-c3ccncn3)cc2=O)N1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O2/c1-21(2)8-10-26-19(29)11-17(16-7-9-23-13-24-16)25-20(26)27(21)12-18(28)14-3-5-15(22)6-4-14/h3-7,9,11,13H,8,10,12H2,1-2H3
InChIKeyDEHJEJDOMUCLTL-UHFFFAOYSA-N
XLogP2.71
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one (CID 68694588) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one is CC1(C)CCn2c(nc(-c3ccncn3)cc2=O)N1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one?
The InChIKey is DEHJEJDOMUCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-21(2)8-10-26-19(29)11-17(16-7-9-23-13-24-16)25-20(26)27(21)12-18(28)14-3-5-15(22)6-4-14/h3-7,9,11,13H,8,10,12H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one?
1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one has a molecular weight of 393.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one is sourced from PubChem (CID 68694588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).