methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate

C11H15F3N4O2 — CID 106770479

IUPACmethyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
SMILESCCCNc1cc(NCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2/c1-3-4-15-7-5-8(16-6-9(19)20-2)18-10(17-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyHNLOAFLEAAKMAI-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.90
Rot. Bonds6

About methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate

methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate (PubChem CID 106770479) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
PubChem CID106770479
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Namemethyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
SMILESCCCNc1cc(NCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O2/c1-3-4-15-7-5-8(16-6-9(19)20-2)18-10(17-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18)
InChIKeyHNLOAFLEAAKMAI-UHFFFAOYSA-N
XLogP1.90
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
N-methyl-2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 106770681
methyl 2-[[2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80956565
ethyl 2-[[2-tert-butyl-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80960937
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
methyl 2-[[6-(propylamino)-2-pyridinyl]amino]acetate
CID 80778103
2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanamide
CID 106770807
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
1-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-2-ol
CID 106773146
4-N-(3-methylpentan-2-yl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771174
4-N-pentan-2-yl-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770408
ethyl 2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80789524

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate (CID 106770479) is methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate is CCCNc1cc(NCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate?
The InChIKey is HNLOAFLEAAKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-3-4-15-7-5-8(16-6-9(19)20-2)18-10(17-7)11(12,13)14/h5H,3-4,6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate?
methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate has a molecular weight of 292.26 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 106770479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).