4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine

C20H18ClF3N4O — CID 142675235

IUPAC4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)c3cnc(-c4ccccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C20H18ClF3N4O/c1-11-9-28(10-12(2)29-11)19-26-17-7-16(25-8-14(17)18(21)27-19)13-5-3-4-6-15(13)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCNXJTGNUTQMPFW-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.98
Rot. Bonds2

About 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine

4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine (PubChem CID 142675235) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
PubChem CID142675235
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)c3cnc(-c4ccccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C20H18ClF3N4O/c1-11-9-28(10-12(2)29-11)19-26-17-7-16(25-8-14(17)18(21)27-19)13-5-3-4-6-15(13)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyCNXJTGNUTQMPFW-UHFFFAOYSA-N
XLogP4.98
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine (CID 142675235) is 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine is CC1CN(c2nc(Cl)c3cnc(-c4ccccc4C(F)(F)F)cc3n2)CC(C)O1.
What is the InChIKey of 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
The InChIKey is CNXJTGNUTQMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-11-9-28(10-12(2)29-11)19-26-17-7-16(25-8-14(17)18(21)27-19)13-5-3-4-6-15(13)20(22,23)24/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine?
4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine has a molecular weight of 422.84 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 142675235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).