3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C20H28F4N4O3 — CID 123534397

IUPAC3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCC(=O)CN1c2nc(N3CCOCC3C)c(F)c(=O)n2CCC1C(F)(F)F
InChIInChI=1S/C20H28F4N4O3/c1-12(2)4-5-14(29)10-28-15(20(22,23)24)6-7-27-18(30)16(21)17(25-19(27)28)26-8-9-31-11-13(26)3/h12-13,15H,4-11H2,1-3H3
InChIKeyIPBHPBFBDMQDLE-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.75
Rot. Bonds6

About 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 123534397) has the molecular formula C20H28F4N4O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID123534397
Molecular FormulaC20H28F4N4O3
Molecular Weight448.46 g/mol
Exact Mass448.21
IUPAC Name3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(C)CCC(=O)CN1c2nc(N3CCOCC3C)c(F)c(=O)n2CCC1C(F)(F)F
InChIInChI=1S/C20H28F4N4O3/c1-12(2)4-5-14(29)10-28-15(20(22,23)24)6-7-27-18(30)16(21)17(25-19(27)28)26-8-9-31-11-13(26)3/h12-13,15H,4-11H2,1-3H3
InChIKeyIPBHPBFBDMQDLE-UHFFFAOYSA-N
XLogP2.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(4-methyl-2-oxopentyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104529
3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(2-oxobutyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104569
3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-[2-(oxan-4-yl)-2-oxoethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104570
3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 162602345
3-fluoro-9-(2-hydroxy-2-methylpropyl)-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091615
9-[(2S)-2-cyclopropyl-2-fluoroethyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091643
3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 162602371
3-fluoro-9-(2-hydroxy-2-piperidin-1-ylethyl)-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123158912
(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709365
3-fluoro-2-(3-methylmorpholin-4-yl)-9-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123441100
3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-9-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 139509313
9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123462322

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 123534397) is 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CC(C)CCC(=O)CN1c2nc(N3CCOCC3C)c(F)c(=O)n2CCC1C(F)(F)F.
What is the InChIKey of 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is IPBHPBFBDMQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N4O3/c1-12(2)4-5-14(29)10-28-15(20(22,23)24)6-7-27-18(30)16(21)17(25-19(27)28)26-8-9-31-11-13(26)3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 448.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123534397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).