3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

C22H23FN4O2 — CID 69223854

IUPAC3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(O)c2ccccc2)c2nc(-c3ccncc3)c(F)c(=O)n2C1
InChIInChI=1S/C22H23FN4O2/c1-22(2)13-26(12-17(28)15-6-4-3-5-7-15)21-25-19(16-8-10-24-11-9-16)18(23)20(29)27(21)14-22/h3-11,17,28H,12-14H2,1-2H3
InChIKeyOSKKMMHBJDNVNW-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.02
Rot. Bonds4

About 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one

3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 69223854) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID69223854
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CN(CC(O)c2ccccc2)c2nc(-c3ccncc3)c(F)c(=O)n2C1
InChIInChI=1S/C22H23FN4O2/c1-22(2)13-26(12-17(28)15-6-4-3-5-7-15)21-25-19(16-8-10-24-11-9-16)18(23)20(29)27(21)14-22/h3-11,17,28H,12-14H2,1-2H3
InChIKeyOSKKMMHBJDNVNW-UHFFFAOYSA-N
XLogP3.02
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one (CID 69223854) is 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is CC1(C)CN(CC(O)c2ccccc2)c2nc(-c3ccncc3)c(F)c(=O)n2C1.
What is the InChIKey of 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is OSKKMMHBJDNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22(2)13-26(12-17(28)15-6-4-3-5-7-15)21-25-19(16-8-10-24-11-9-16)18(23)20(29)27(21)14-22/h3-11,17,28H,12-14H2,1-2H3.
What are the key properties of 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one?
3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 394.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-(2-hydroxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 69223854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).