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

C19H20ClF4N5O2 — CID 72710030

IUPAC(8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccnc(Cl)c1
InChIInChI=1S/C19H20ClF4N5O2/c1-11-10-31-7-6-27(11)16-15(21)17(30)28-5-3-13(19(22,23)24)29(18(28)26-16)9-12-2-4-25-14(20)8-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyUHKZRASITMPLQT-YPMHNXCESA-N
MW461.85 g/mol
LogP3.00
Rot. Bonds3

About (8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72710030) has the molecular formula C19H20ClF4N5O2 and a molecular weight of 461.85 g/mol. Its IUPAC name is (8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID72710030
Molecular FormulaC19H20ClF4N5O2
Molecular Weight461.85 g/mol
Exact Mass461.12
IUPAC Name(8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccnc(Cl)c1
InChIInChI=1S/C19H20ClF4N5O2/c1-11-10-31-7-6-27(11)16-15(21)17(30)28-5-3-13(19(22,23)24)29(18(28)26-16)9-12-2-4-25-14(20)8-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyUHKZRASITMPLQT-YPMHNXCESA-N
XLogP3.00
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 53.00
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-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72710030) is (8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-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)methyl]-3-fluoro-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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccnc(Cl)c1.
What is the InChIKey of (8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is UHKZRASITMPLQT-YPMHNXCESA-N. The full InChI is InChI=1S/C19H20ClF4N5O2/c1-11-10-31-7-6-27(11)16-15(21)17(30)28-5-3-13(19(22,23)24)29(18(28)26-16)9-12-2-4-25-14(20)8-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (8S)-9-[(2-chloro-4-pyridinyl)methyl]-3-fluoro-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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 461.85 g/mol, XLogP of 3.00, 3 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)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72710030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).