methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate

C18H21F3N6O2 — CID 122440968

IUPACmethyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H21F3N6O2/c1-10(11-6-7-11)23-17-26-15(12-4-3-5-13(24-12)18(19,20)21)25-16(27-17)22-9-8-14(28)29-2/h3-5,10-11H,6-9H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyKELFRTMXGNRFFX-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.14
Rot. Bonds8

About methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate

methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 122440968) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID122440968
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC Namemethyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C18H21F3N6O2/c1-10(11-6-7-11)23-17-26-15(12-4-3-5-13(24-12)18(19,20)21)25-16(27-17)22-9-8-14(28)29-2/h3-5,10-11H,6-9H2,1-2H3,(H2,22,23,25,26,27)
InChIKeyKELFRTMXGNRFFX-UHFFFAOYSA-N
XLogP3.14
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate with MolForge

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Related Compounds

1-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 123967056
4-N-(2-adamantyl)-2-N-(1-cyclopropylethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 123185503
4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 138579975
2-N-(1-cyclopropylprop-1-en-2-yl)-6-[6-(trifluoromethyl)-2-pyridinyl]-4-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 129049009
2-N-(1-cyclopropylprop-1-en-2-yl)-4-N-pentan-2-yl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 126624842
1-[[4,6-bis[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
CID 122206458
N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide
CID 155016835
4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 122653170
[3-[4-[[(1R)-1-cyclopropylethyl]amino]-6-(cyclopropylmethylamino)-1,3,5-triazin-2-yl]phenyl]methanol
CID 126624883
4-N-propyl-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 162592292
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
2-N-(1-cyclopropylprop-1-en-2-yl)-4-N-(pyridin-2-ylmethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 126624904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate (CID 122440968) is methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate is COC(=O)CCNc1nc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is KELFRTMXGNRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c1-10(11-6-7-11)23-17-26-15(12-4-3-5-13(24-12)18(19,20)21)25-16(27-17)22-9-8-14(28)29-2/h3-5,10-11H,6-9H2,1-2H3,(H2,22,23,25,26,27).
What are the key properties of methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate?
methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 410.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1-cyclopropylethylamino)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 122440968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).