5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

C21H19ClF4N4O2 — CID 166830588

IUPAC5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCO[C@@H](CC(F)(F)F)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C21H19ClF4N4O2/c1-11-27-16-8-17(30-5-6-32-13(10-30)9-21(24,25)26)28-19(18(16)20(31)29(11)2)14-4-3-12(22)7-15(14)23/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyRIYOXCNFDZQDBK-ZDUSSCGKSA-N
MW470.85 g/mol
LogP4.25
Rot. Bonds3

About 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830588) has the molecular formula C21H19ClF4N4O2 and a molecular weight of 470.85 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID166830588
Molecular FormulaC21H19ClF4N4O2
Molecular Weight470.85 g/mol
Exact Mass470.11
IUPAC Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCO[C@@H](CC(F)(F)F)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C21H19ClF4N4O2/c1-11-27-16-8-17(30-5-6-32-13(10-30)9-21(24,25)26)28-19(18(16)20(31)29(11)2)14-4-3-12(22)7-15(14)23/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyRIYOXCNFDZQDBK-ZDUSSCGKSA-N
XLogP4.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.85
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (CID 166830588) is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCO[C@@H](CC(F)(F)F)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RIYOXCNFDZQDBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClF4N4O2/c1-11-27-16-8-17(30-5-6-32-13(10-30)9-21(24,25)26)28-19(18(16)20(31)29(11)2)14-4-3-12(22)7-15(14)23/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 470.85 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S)-2-(2,2,2-trifluoroethyl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).