4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C20H14F4N4O — CID 10501266

IUPAC4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C20H14F4N4O/c21-18(22)20(23,24)29-13-5-3-4-12(10-13)27-19-25-9-8-17(28-19)15-11-26-16-7-2-1-6-14(15)16/h1-11,18,26H,(H,25,27,28)
InChIKeyHCZZACRTGWSLPL-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.61
Rot. Bonds6

About 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 10501266) has the molecular formula C20H14F4N4O and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID10501266
Molecular FormulaC20H14F4N4O
Molecular Weight402.35 g/mol
Exact Mass402.11
IUPAC Name4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C20H14F4N4O/c21-18(22)20(23,24)29-13-5-3-4-12(10-13)27-19-25-9-8-17(28-19)15-11-26-16-7-2-1-6-14(15)16/h1-11,18,26H,(H,25,27,28)
InChIKeyHCZZACRTGWSLPL-UHFFFAOYSA-N
XLogP5.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Raf265
CID 11656518
Meridianin A
CID 10421236
Azd3463
CID 56599293
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10338944
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoline
CID 10429018
Type II inhibitor, 5
CID 16061468
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
6-(1H-indol-5-yloxy)-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646047
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
5-[(1E)-(methoxyimino)methyl]-6-[(3-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646050

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 10501266) is 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is HCZZACRTGWSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O/c21-18(22)20(23,24)29-13-5-3-4-12(10-13)27-19-25-9-8-17(28-19)15-11-26-16-7-2-1-6-14(15)16/h1-11,18,26H,(H,25,27,28).
What are the key properties of 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 402.35 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10501266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).