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

C19H25F3N6O4 — CID 157197367

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

(8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one (PubChem CID 157197367) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one
• PubChem CID: 157197367
• Molecular Formula: C19H25F3N6O4
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.19
• IUPAC Name: (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one
• SMILES: C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CCO)[C@H](C(F)(F)F)CC2.O=c1ccnc[nH]1
• InChI: InChI=1S/C15H21F3N4O3.C4H4N2O/c1-10-9-25-7-5-20(10)12-8-13(24)22-3-2-11(15(16,17)18)21(4-6-23)14(22)19-12;7-4-1-2-5-3-6-4/h8,10-11,23H,2-7,9H2,1H3;1-3H,(H,5,6,7)/t10-,11+;/m1./s1
• InChIKey: AQKBJZAVUJMRGR-DHXVBOOMSA-N
• XLogP: 0.37
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one?

The IUPAC name of (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one (CID 157197367) is (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one.

What is the SMILES notation for (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one?

The canonical SMILES for (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CCO)[C@H](C(F)(F)F)CC2.O=c1ccnc[nH]1.

What is the InChIKey of (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one?

The InChIKey is AQKBJZAVUJMRGR-DHXVBOOMSA-N. The full InChI is InChI=1S/C15H21F3N4O3.C4H4N2O/c1-10-9-25-7-5-20(10)12-8-13(24)22-3-2-11(15(16,17)18)21(4-6-23)14(22)19-12;7-4-1-2-5-3-6-4/h8,10-11,23H,2-7,9H2,1H3;1-3H,(H,5,6,7)/t10-,11+;/m1./s1.

What are the key properties of (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one?

(8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one has a molecular weight of 458.44 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-9-(2-hydroxyethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;1H-pyrimidin-6-one is sourced from PubChem (CID 157197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).