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

C22H24FN5O2 — CID 10136205

IUPAC9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(C)(O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C22H24FN5O2/c1-21(2)11-27(13-22(3,30)15-4-6-16(23)7-5-15)20-26-18(10-19(29)28(20)12-21)17-8-9-24-14-25-17/h4-10,14,30H,11-13H2,1-3H3
InChIKeyXYYRQFQVUZESAL-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.59
Rot. Bonds4

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

9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 10136205) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID10136205
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(C)(O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C22H24FN5O2/c1-21(2)11-27(13-22(3,30)15-4-6-16(23)7-5-15)20-26-18(10-19(29)28(20)12-21)17-8-9-24-14-25-17/h4-10,14,30H,11-13H2,1-3H3
InChIKeyXYYRQFQVUZESAL-UHFFFAOYSA-N
XLogP2.59
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-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-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (CID 10136205) is 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-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-hydroxypropyl]-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-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is CC1(C)CN(CC(C)(O)c2ccc(F)cc2)c2nc(-c3ccncn3)cc(=O)n2C1.
What is the InChIKey of 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is XYYRQFQVUZESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-21(2)11-27(13-22(3,30)15-4-6-16(23)7-5-15)20-26-18(10-19(29)28(20)12-21)17-8-9-24-14-25-17/h4-10,14,30H,11-13H2,1-3H3.
What are the key properties of 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 409.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 10136205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).