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

C26H21ClF4N4O3 — CID 166830621

IUPAC5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCOC(c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C26H21ClF4N4O3/c1-14-32-20-12-22(33-24(23(20)25(36)34(14)2)18-7-6-16(27)11-19(18)28)35-8-9-37-21(13-35)15-4-3-5-17(10-15)38-26(29,30)31/h3-7,10-12,21H,8-9,13H2,1-2H3
InChIKeyKWEFMKRWCSRYEB-UHFFFAOYSA-N
MW548.92 g/mol
LogP5.57
Rot. Bonds4

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

5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830621) has the molecular formula C26H21ClF4N4O3 and a molecular weight of 548.92 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID166830621
Molecular FormulaC26H21ClF4N4O3
Molecular Weight548.92 g/mol
Exact Mass548.12
IUPAC Name5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2cc(N3CCOC(c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
InChIInChI=1S/C26H21ClF4N4O3/c1-14-32-20-12-22(33-24(23(20)25(36)34(14)2)18-7-6-16(27)11-19(18)28)35-8-9-37-21(13-35)15-4-3-5-17(10-15)38-26(29,30)31/h3-7,10-12,21H,8-9,13H2,1-2H3
InChIKeyKWEFMKRWCSRYEB-UHFFFAOYSA-N
XLogP5.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one (CID 166830621) is 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]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-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCOC(c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KWEFMKRWCSRYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N4O3/c1-14-32-20-12-22(33-24(23(20)25(36)34(14)2)18-7-6-16(27)11-19(18)28)35-8-9-37-21(13-35)15-4-3-5-17(10-15)38-26(29,30)31/h3-7,10-12,21H,8-9,13H2,1-2H3.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one?
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 548.92 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[2-[3-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).