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

C18H19ClF3N5O2 — CID 72709128

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

(8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72709128) has the molecular formula C18H19ClF3N5O2 and a molecular weight of 429.83 g/mol. Its IUPAC name is (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
• PubChem CID: 72709128
• Molecular Formula: C18H19ClF3N5O2
• Molecular Weight: 429.83 g/mol
• Exact Mass: 429.12
• IUPAC Name: (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
• SMILES: C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(c1ccnc(Cl)c1)[C@H](C(F)(F)F)CC2
• InChI: InChI=1S/C18H19ClF3N5O2/c1-11-10-29-7-6-25(11)15-9-16(28)26-5-3-13(18(20,21)22)27(17(26)24-15)12-2-4-23-14(19)8-12/h2,4,8-9,11,13H,3,5-7,10H2,1H3/t11-,13+/m1/s1
• InChIKey: SWIYBCSAZWVODM-YPMHNXCESA-N
• XLogP: 2.99
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.83
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72709128) is (8S)-9-(2-chloro-4-pyridinyl)-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 (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?

The canonical SMILES for (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(c1ccnc(Cl)c1)[C@H](C(F)(F)F)CC2.

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

The InChIKey is SWIYBCSAZWVODM-YPMHNXCESA-N. The full InChI is InChI=1S/C18H19ClF3N5O2/c1-11-10-29-7-6-25(11)15-9-16(28)26-5-3-13(18(20,21)22)27(17(26)24-15)12-2-4-23-14(19)8-12/h2,4,8-9,11,13H,3,5-7,10H2,1H3/t11-,13+/m1/s1.

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

(8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 429.83 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-9-(2-chloro-4-pyridinyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72709128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).