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

C19H21ClF3N5O2 — CID 72709951

IUPAC(8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)nc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C19H21ClF3N5O2/c1-12-11-30-7-6-26(12)16-8-17(29)27-5-4-14(19(21,22)23)28(18(27)25-16)10-13-2-3-15(20)24-9-13/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyJJRMVBKHCNGGRX-OCCSQVGLSA-N
MW443.86 g/mol
LogP2.86
Rot. Bonds3

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

(8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72709951) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is (8S)-9-[(6-chloro-3-pyridinyl)methyl]-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-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID72709951
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC Name(8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)nc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C19H21ClF3N5O2/c1-12-11-30-7-6-26(12)16-8-17(29)27-5-4-14(19(21,22)23)28(18(27)25-16)10-13-2-3-15(20)24-9-13/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyJJRMVBKHCNGGRX-OCCSQVGLSA-N
XLogP2.86
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(6-chloro-3-pyridinyl)methyl]-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-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72709951) is (8S)-9-[(6-chloro-3-pyridinyl)methyl]-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-[(6-chloro-3-pyridinyl)methyl]-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-[(6-chloro-3-pyridinyl)methyl]-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(Cc1ccc(Cl)nc1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of (8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is JJRMVBKHCNGGRX-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-12-11-30-7-6-26(12)16-8-17(29)27-5-4-14(19(21,22)23)28(18(27)25-16)10-13-2-3-15(20)24-9-13/h2-3,8-9,12,14H,4-7,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 443.86 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).