9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

C21H20FN5O2 — CID 10200578

IUPAC9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(=O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C21H20FN5O2/c1-21(2)11-26(10-18(28)14-3-5-15(22)6-4-14)20-25-17(9-19(29)27(20)12-21)16-7-8-23-13-24-16/h3-9,13H,10-12H2,1-2H3
InChIKeyPVRLZGZPZIKSDZ-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.57
Rot. Bonds4

About 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 10200578) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID10200578
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(=O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C21H20FN5O2/c1-21(2)11-26(10-18(28)14-3-5-15(22)6-4-14)20-25-17(9-19(29)27(20)12-21)16-7-8-23-13-24-16/h3-9,13H,10-12H2,1-2H3
InChIKeyPVRLZGZPZIKSDZ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (CID 10200578) is 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is CC1(C)CN(CC(=O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1.
What is the InChIKey of 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is PVRLZGZPZIKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-21(2)11-26(10-18(28)14-3-5-15(22)6-4-14)20-25-17(9-19(29)27(20)12-21)16-7-8-23-13-24-16/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 393.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-fluorophenyl)-2-oxoethyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10200578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).