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

C16H22F4N4O3 — CID 162602345

IUPAC3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(O)CN1c2nc(N3CCOC[C@H]3C)c(F)c(=O)n2CCC1C(F)(F)F
InChIInChI=1S/C16H22F4N4O3/c1-9-8-27-6-5-22(9)13-12(17)14(26)23-4-3-11(16(18,19)20)24(7-10(2)25)15(23)21-13/h9-11,25H,3-8H2,1-2H3/t9-,10?,11?/m1/s1
InChIKeyXBNXRCSXMSXQBA-KPPDAEKUSA-N
MW394.37 g/mol
LogP1.13
Rot. Bonds3

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

3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 162602345) has the molecular formula C16H22F4N4O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID162602345
Molecular FormulaC16H22F4N4O3
Molecular Weight394.37 g/mol
Exact Mass394.16
IUPAC Name3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC(O)CN1c2nc(N3CCOC[C@H]3C)c(F)c(=O)n2CCC1C(F)(F)F
InChIInChI=1S/C16H22F4N4O3/c1-9-8-27-6-5-22(9)13-12(17)14(26)23-4-3-11(16(18,19)20)24(7-10(2)25)15(23)21-13/h9-11,25H,3-8H2,1-2H3/t9-,10?,11?/m1/s1
InChIKeyXBNXRCSXMSXQBA-KPPDAEKUSA-N
XLogP1.13
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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-oxobutyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104569
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
(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-(oxan-4-yl)-2-oxoethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104570
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
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
(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)-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
9-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091328

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 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) is 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CC(O)CN1c2nc(N3CCOC[C@H]3C)c(F)c(=O)n2CCC1C(F)(F)F.
What is the InChIKey of 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is XBNXRCSXMSXQBA-KPPDAEKUSA-N. The full InChI is InChI=1S/C16H22F4N4O3/c1-9-8-27-6-5-22(9)13-12(17)14(26)23-4-3-11(16(18,19)20)24(7-10(2)25)15(23)21-13/h9-11,25H,3-8H2,1-2H3/t9-,10?,11?/m1/s1.
What are the key properties of 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 394.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 162602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).