2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol

C21H19ClF3N5O2 — CID 11454096

IUPAC2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol
SMILESOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C21H19ClF3N5O2/c22-16-2-1-8-26-19(16)30-9-7-15-17(12-30)28-20(32-11-10-31)29-18(15)27-14-5-3-13(4-6-14)21(23,24)25/h1-6,8,31H,7,9-12H2,(H,27,28,29)
InChIKeyAIULNJAXOYSKHJ-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.22
Rot. Bonds6

About 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol

2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol (PubChem CID 11454096) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol
PubChem CID11454096
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol
SMILESOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C21H19ClF3N5O2/c22-16-2-1-8-26-19(16)30-9-7-15-17(12-30)28-20(32-11-10-31)29-18(15)27-14-5-3-13(4-6-14)21(23,24)25/h1-6,8,31H,7,9-12H2,(H,27,28,29)
InChIKeyAIULNJAXOYSKHJ-UHFFFAOYSA-N
XLogP4.22
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol?
The IUPAC name of 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol (CID 11454096) is 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol.
What is the SMILES notation for 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol?
The canonical SMILES for 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol is OCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol?
The InChIKey is AIULNJAXOYSKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c22-16-2-1-8-26-19(16)30-9-7-15-17(12-30)28-20(32-11-10-31)29-18(15)27-14-5-3-13(4-6-14)21(23,24)25/h1-6,8,31H,7,9-12H2,(H,27,28,29).
What are the key properties of 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol?
2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol has a molecular weight of 465.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanol is sourced from PubChem (CID 11454096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).