ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate

C18H20FN7O2 — CID 164595937

IUPACethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(NCc2ccc(F)cc2)nc(-n2cccn2)n1
InChIInChI=1S/C18H20FN7O2/c1-2-28-15(27)8-10-20-16-23-17(21-12-13-4-6-14(19)7-5-13)25-18(24-16)26-11-3-9-22-26/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,23,24,25)
InChIKeyTYYULZVATMKSGH-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.17
Rot. Bonds9

About ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate

ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 164595937) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID164595937
Molecular FormulaC18H20FN7O2
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Nameethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(NCc2ccc(F)cc2)nc(-n2cccn2)n1
InChIInChI=1S/C18H20FN7O2/c1-2-28-15(27)8-10-20-16-23-17(21-12-13-4-6-14(19)7-5-13)25-18(24-16)26-11-3-9-22-26/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,23,24,25)
InChIKeyTYYULZVATMKSGH-UHFFFAOYSA-N
XLogP2.17
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[(4-hydrazinyl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]acetate
CID 80898546
ethyl 2-[[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]acetate
CID 80789345
2-[(4-hydrazinyl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]ethanol
CID 80932632
2-[(4-hydrazinyl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]-N,N-dimethylacetamide
CID 80894247
methyl 2-[[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]acetate
CID 80777731
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
methyl 2-[[4-(propylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80873622
4-hydrazinyl-N-(2-propan-2-yloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 113451062
4-hydrazinyl-N-(2-methylsulfonylethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80898787
2-N-butyl-4-N-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80785977
2-N-(cyclopropylmethyl)-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80769428
2-N-tert-butyl-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80767982

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate (CID 164595937) is ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate is CCOC(=O)CCNc1nc(NCc2ccc(F)cc2)nc(-n2cccn2)n1.
What is the InChIKey of ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is TYYULZVATMKSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2/c1-2-28-15(27)8-10-20-16-23-17(21-12-13-4-6-14(19)7-5-13)25-18(24-16)26-11-3-9-22-26/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,23,24,25).
What are the key properties of ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate?
ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 385.40 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(4-fluorophenyl)methylamino]-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 164595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).