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

C18H22F3N5O3 — CID 118091463

IUPAC(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCc1cc(CN2c3nc(N4CCOC[C@H]4C)cc(=O)n3CC[C@H]2C(F)(F)F)on1
InChIInChI=1S/C18H22F3N5O3/c1-11-7-13(29-23-11)9-26-14(18(19,20)21)3-4-25-16(27)8-15(22-17(25)26)24-5-6-28-10-12(24)2/h7-8,12,14H,3-6,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyOOXCVFJEFZANLJ-OCCSQVGLSA-N
MW413.40 g/mol
LogP2.11
Rot. Bonds3

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

(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091463) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091463
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCc1cc(CN2c3nc(N4CCOC[C@H]4C)cc(=O)n3CC[C@H]2C(F)(F)F)on1
InChIInChI=1S/C18H22F3N5O3/c1-11-7-13(29-23-11)9-26-14(18(19,20)21)3-4-25-16(27)8-15(22-17(25)26)24-5-6-28-10-12(24)2/h7-8,12,14H,3-6,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyOOXCVFJEFZANLJ-OCCSQVGLSA-N
XLogP2.11
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091463) is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is Cc1cc(CN2c3nc(N4CCOC[C@H]4C)cc(=O)n3CC[C@H]2C(F)(F)F)on1.
What is the InChIKey of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is OOXCVFJEFZANLJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-11-7-13(29-23-11)9-26-14(18(19,20)21)3-4-25-16(27)8-15(22-17(25)26)24-5-6-28-10-12(24)2/h7-8,12,14H,3-6,9-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 413.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).