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

C22H27F3N6O4 — CID 158116321

IUPAC(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)C1CC1)[C@H](C(F)(F)F)CC2.O=C1C=NC=NC1
InChIInChI=1S/C18H23F3N4O3.C4H4N2O/c1-11-10-28-7-6-23(11)15-8-16(27)24-5-4-14(18(19,20)21)25(17(24)22-15)9-13(26)12-2-3-12;7-4-1-5-3-6-2-4/h8,11-12,14H,2-7,9-10H2,1H3;1,3H,2H2/t11-,14+;/m1./s1
InChIKeyFRAXSTQSYPCPBS-GGMFNZDASA-N
MW496.49 g/mol
LogP1.26
Rot. Bonds4

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

(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one (PubChem CID 158116321) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one.

Molecular Properties

Compound Name(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one
PubChem CID158116321
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Name(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)C1CC1)[C@H](C(F)(F)F)CC2.O=C1C=NC=NC1
InChIInChI=1S/C18H23F3N4O3.C4H4N2O/c1-11-10-28-7-6-23(11)15-8-16(27)24-5-4-14(18(19,20)21)25(17(24)22-15)9-13(26)12-2-3-12;7-4-1-5-3-6-2-4/h8,11-12,14H,2-7,9-10H2,1H3;1,3H,2H2/t11-,14+;/m1./s1
InChIKeyFRAXSTQSYPCPBS-GGMFNZDASA-N
XLogP1.26
TPSA109.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one?
The IUPAC name of (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one (CID 158116321) is (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one.
What is the SMILES notation for (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one?
The canonical SMILES for (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)C1CC1)[C@H](C(F)(F)F)CC2.O=C1C=NC=NC1.
What is the InChIKey of (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one?
The InChIKey is FRAXSTQSYPCPBS-GGMFNZDASA-N. The full InChI is InChI=1S/C18H23F3N4O3.C4H4N2O/c1-11-10-28-7-6-23(11)15-8-16(27)24-5-4-14(18(19,20)21)25(17(24)22-15)9-13(26)12-2-3-12;7-4-1-5-3-6-2-4/h8,11-12,14H,2-7,9-10H2,1H3;1,3H,2H2/t11-,14+;/m1./s1.
What are the key properties of (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one?
(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one has a molecular weight of 496.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one is sourced from PubChem (CID 158116321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).