2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

C9H7ClF3N3O — CID 126482508

IUPAC2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C9H7ClF3N3O/c1-2-17-7-5-4(9(11,12)13)3-14-6(5)15-8(10)16-7/h3H,2H2,1H3,(H,14,15,16)
InChIKeyGQMZTJFQDFHXGJ-UHFFFAOYSA-N
MW265.62 g/mol
LogP3.03
Rot. Bonds2

About 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 126482508) has the molecular formula C9H7ClF3N3O and a molecular weight of 265.62 g/mol. Its IUPAC name is 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID126482508
Molecular FormulaC9H7ClF3N3O
Molecular Weight265.62 g/mol
Exact Mass265.02
IUPAC Name2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Cl)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C9H7ClF3N3O/c1-2-17-7-5-4(9(11,12)13)3-14-6(5)15-8(10)16-7/h3H,2H2,1H3,(H,14,15,16)
InChIKeyGQMZTJFQDFHXGJ-UHFFFAOYSA-N
XLogP3.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 156020530
(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051904
(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051905
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068
(E)-4-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 73052069
3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propiolamide
CID 73052070
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylonitrile
CID 118236668
(Z)-2-fluoro-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236738
(Z)-2-chloro-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 118236852
4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118236986
2-amino-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118708943
2-amino-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118708944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 126482508) is 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(Cl)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is GQMZTJFQDFHXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O/c1-2-17-7-5-4(9(11,12)13)3-14-6(5)15-8(10)16-7/h3H,2H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 265.62 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126482508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).