methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate

C18H14ClF3N6O2 — CID 19149489

IUPACmethyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C18H14ClF3N6O2/c1-30-17(29)9-2-4-11(5-3-9)27-15-13(23)16(26-8-25-15)28-14-12(19)6-10(7-24-14)18(20,21)22/h2-8H,23H2,1H3,(H2,24,25,26,27,28)
InChIKeyRXBGBGOFPYUEIA-UHFFFAOYSA-N
MW438.80 g/mol
LogP4.40
Rot. Bonds5

About methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19149489) has the molecular formula C18H14ClF3N6O2 and a molecular weight of 438.80 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19149489
Molecular FormulaC18H14ClF3N6O2
Molecular Weight438.80 g/mol
Exact Mass438.08
IUPAC Namemethyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1
InChIInChI=1S/C18H14ClF3N6O2/c1-30-17(29)9-2-4-11(5-3-9)27-15-13(23)16(26-8-25-15)28-14-12(19)6-10(7-24-14)18(20,21)22/h2-8H,23H2,1H3,(H2,24,25,26,27,28)
InChIKeyRXBGBGOFPYUEIA-UHFFFAOYSA-N
XLogP4.40
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate (CID 19149489) is methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is RXBGBGOFPYUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O2/c1-30-17(29)9-2-4-11(5-3-9)27-15-13(23)16(26-8-25-15)28-14-12(19)6-10(7-24-14)18(20,21)22/h2-8H,23H2,1H3,(H2,24,25,26,27,28).
What are the key properties of methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 438.80 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19149489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).