N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane

C28H34F4N4 — CID 142126193

IUPACN-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCNC2)c1cc(F)ccc1C.CCCCC
InChIInChI=1S/C23H22F4N4.C5H12/c1-13-7-8-15(24)11-18(13)14(2)29-22-17-9-10-28-12-20(17)30-21(31-22)16-5-3-4-6-19(16)23(25,26)27;1-3-5-4-2/h3-8,11,21,28,30H,2,9-10,12H2,1H3,(H,29,31);3-5H2,1-2H3
InChIKeyFNHGBQWRQJJAPQ-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.86
Rot. Bonds5

About N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane

N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane (PubChem CID 142126193) has the molecular formula C28H34F4N4 and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
PubChem CID142126193
Molecular FormulaC28H34F4N4
Molecular Weight502.60 g/mol
Exact Mass502.27
IUPAC NameN-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCNC2)c1cc(F)ccc1C.CCCCC
InChIInChI=1S/C23H22F4N4.C5H12/c1-13-7-8-15(24)11-18(13)14(2)29-22-17-9-10-28-12-20(17)30-21(31-22)16-5-3-4-6-19(16)23(25,26)27;1-3-5-4-2/h3-8,11,21,28,30H,2,9-10,12H2,1H3,(H,29,31);3-5H2,1-2H3
InChIKeyFNHGBQWRQJJAPQ-UHFFFAOYSA-N
XLogP6.86
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane?
The IUPAC name of N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane (CID 142126193) is N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane.
What is the SMILES notation for N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane?
The canonical SMILES for N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane is C=C(NC1=NC(c2ccccc2C(F)(F)F)NC2=C1CCNC2)c1cc(F)ccc1C.CCCCC.
What is the InChIKey of N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane?
The InChIKey is FNHGBQWRQJJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4.C5H12/c1-13-7-8-15(24)11-18(13)14(2)29-22-17-9-10-28-12-20(17)30-21(31-22)16-5-3-4-6-19(16)23(25,26)27;1-3-5-4-2/h3-8,11,21,28,30H,2,9-10,12H2,1H3,(H,29,31);3-5H2,1-2H3.
What are the key properties of N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane?
N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane has a molecular weight of 502.60 g/mol, XLogP of 6.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane is sourced from PubChem (CID 142126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).