3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

C19H21ClF3N5O2 — CID 172747944

About 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 172747944) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
• PubChem CID: 172747944
• Molecular Formula: C19H21ClF3N5O2
• Molecular Weight: 443.86 g/mol
• Exact Mass: 443.13
• IUPAC Name: 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
• SMILES: C[C@@H]1COCCN1c1nc2n(c(=O)c1Cc1cncc(Cl)c1)CCC(C(F)(F)F)N2
• InChI: InChI=1S/C19H21ClF3N5O2/c1-11-10-30-5-4-27(11)16-14(7-12-6-13(20)9-24-8-12)17(29)28-3-2-15(19(21,22)23)25-18(28)26-16/h6,8-9,11,15H,2-5,7,10H2,1H3,(H,25,26)/t11-,15?/m1/s1
• InChIKey: JZBUHIAWVDBAJI-ZRKZCGFPSA-N
• XLogP: 2.85
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.86
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 172747944) is 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1nc2n(c(=O)c1Cc1cncc(Cl)c1)CCC(C(F)(F)F)N2.

What is the InChIKey of 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?

The InChIKey is JZBUHIAWVDBAJI-ZRKZCGFPSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-11-10-30-5-4-27(11)16-14(7-12-6-13(20)9-24-8-12)17(29)28-3-2-15(19(21,22)23)25-18(28)26-16/h6,8-9,11,15H,2-5,7,10H2,1H3,(H,25,26)/t11-,15?/m1/s1.

What are the key properties of 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?

3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 443.86 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 172747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).