3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol

C19H18F4N6O2 — CID 23535848

IUPAC3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ncnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C19H18F4N6O2/c20-17(21)19(22,23)31-14-4-1-3-13(10-14)28-18-27-11-26-16(29-18)12-5-7-25-15(9-12)24-6-2-8-30/h1,3-5,7,9-11,17,30H,2,6,8H2,(H,24,25)(H,26,27,28,29)
InChIKeyQCCMMKONFQMBCQ-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.71
Rot. Bonds10

About 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 23535848) has the molecular formula C19H18F4N6O2 and a molecular weight of 438.39 g/mol. Its IUPAC name is 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID23535848
Molecular FormulaC19H18F4N6O2
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cc(-c2ncnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C19H18F4N6O2/c20-17(21)19(22,23)31-14-4-1-3-13(10-14)28-18-27-11-26-16(29-18)12-5-7-25-15(9-12)24-6-2-8-30/h1,3-5,7,9-11,17,30H,2,6,8H2,(H,24,25)(H,26,27,28,29)
InChIKeyQCCMMKONFQMBCQ-UHFFFAOYSA-N
XLogP3.71
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
6-[(3-Methoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 511805
(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152
4-(3-Methoxyanilino)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9950111
3-{5-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-[1,3,5]triazin-2-yl]-pyridin-3-ylamino}-propan-1-ol
CID 9999811
4-(5-Methoxy-2-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133127
4-(2,5-Dimethoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10156358
2-[4-[[5-Fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 11588347
N-(3-methoxyphenyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 14347071
N-(3-methoxyphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 14347076
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol (CID 23535848) is 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol is OCCCNc1cc(-c2ncnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1.
What is the InChIKey of 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is QCCMMKONFQMBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O2/c20-17(21)19(22,23)31-14-4-1-3-13(10-14)28-18-27-11-26-16(29-18)12-5-7-25-15(9-12)24-6-2-8-30/h1,3-5,7,9-11,17,30H,2,6,8H2,(H,24,25)(H,26,27,28,29).
What are the key properties of 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 438.39 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 23535848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).