methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate

C12H17F3N4O2 — CID 106771014

IUPACmethyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1cc(NCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-3-5-16-8-7-9(17-6-4-10(20)21-2)19-11(18-8)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyKCZUYJKSXBNIOD-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.29
Rot. Bonds7

About methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate

methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 106771014) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
PubChem CID106771014
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Namemethyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1cc(NCCC(=O)OC)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-3-5-16-8-7-9(17-6-4-10(20)21-2)19-11(18-8)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyKCZUYJKSXBNIOD-UHFFFAOYSA-N
XLogP2.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
CID 106770479
methyl 3-[[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80954586
N-methyl-2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 106770681
methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
CID 80964160
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
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
N-methyl-3-[[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanamide
CID 106771575
methyl 3-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]propanoate
CID 80797128
1-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-2-ol
CID 106773146
ethyl 2-[[2-tert-butyl-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80960937
4-N-(3-methylpentan-2-yl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771174

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate (CID 106771014) is methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate is CCCNc1cc(NCCC(=O)OC)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate?
The InChIKey is KCZUYJKSXBNIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-3-5-16-8-7-9(17-6-4-10(20)21-2)19-11(18-8)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate?
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 306.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 106771014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).