N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine

C26H25F4N3O — CID 142126833

IUPACN-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
SMILESC=C(Nc1nc(-c2ccccc2C(F)(F)F)nc2c1OCCC2)c1cc(F)ccc1CCCC
InChIInChI=1S/C26H25F4N3O/c1-3-4-8-17-12-13-18(27)15-20(17)16(2)31-25-23-22(11-7-14-34-23)32-24(33-25)19-9-5-6-10-21(19)26(28,29)30/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3,(H,31,32,33)
InChIKeyIQFDDSXPPRTHEG-UHFFFAOYSA-N
MW471.50 g/mol
LogP7.05
Rot. Bonds7

About N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine

N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine (PubChem CID 142126833) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
PubChem CID142126833
Molecular FormulaC26H25F4N3O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC NameN-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
SMILESC=C(Nc1nc(-c2ccccc2C(F)(F)F)nc2c1OCCC2)c1cc(F)ccc1CCCC
InChIInChI=1S/C26H25F4N3O/c1-3-4-8-17-12-13-18(27)15-20(17)16(2)31-25-23-22(11-7-14-34-23)32-24(33-25)19-9-5-6-10-21(19)26(28,29)30/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3,(H,31,32,33)
InChIKeyIQFDDSXPPRTHEG-UHFFFAOYSA-N
XLogP7.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine (CID 142126833) is N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine is C=C(Nc1nc(-c2ccccc2C(F)(F)F)nc2c1OCCC2)c1cc(F)ccc1CCCC.
What is the InChIKey of N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
The InChIKey is IQFDDSXPPRTHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O/c1-3-4-8-17-12-13-18(27)15-20(17)16(2)31-25-23-22(11-7-14-34-23)32-24(33-25)19-9-5-6-10-21(19)26(28,29)30/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3,(H,31,32,33).
What are the key properties of N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine?
N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine has a molecular weight of 471.50 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 142126833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).