(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride

C23H19ClF8N4 — CID 164622743

IUPAC(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2ccc(C(F)(F)F)cc2F)/C(=C/c2ccc(C(F)(F)F)cc2F)C1.Cl
InChIInChI=1S/C23H18F8N4.ClH/c1-35-9-12(6-11-2-3-13(7-17(11)24)22(26,27)28)19-16(10-35)20(34-21(32)33-19)15-5-4-14(8-18(15)25)23(29,30)31;/h2-8,20H,9-10H2,1H3,(H3,32,33,34);1H/b12-6+;
InChIKeyDEIKCKTXWDFHEF-WXIWBVQFSA-N
MW538.87 g/mol
LogP5.67
Rot. Bonds2

About (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride

(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 164622743) has the molecular formula C23H19ClF8N4 and a molecular weight of 538.87 g/mol. Its IUPAC name is (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID164622743
Molecular FormulaC23H19ClF8N4
Molecular Weight538.87 g/mol
Exact Mass538.12
IUPAC Name(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2ccc(C(F)(F)F)cc2F)/C(=C/c2ccc(C(F)(F)F)cc2F)C1.Cl
InChIInChI=1S/C23H18F8N4.ClH/c1-35-9-12(6-11-2-3-13(7-17(11)24)22(26,27)28)19-16(10-35)20(34-21(32)33-19)15-5-4-14(8-18(15)25)23(29,30)31;/h2-8,20H,9-10H2,1H3,(H3,32,33,34);1H/b12-6+;
InChIKeyDEIKCKTXWDFHEF-WXIWBVQFSA-N
XLogP5.67
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4aR,7S)-3-(4-methylphenyl)-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76321609
(3R,4aR,7S)-3-(4-fluorophenyl)-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76325223
4-phenyl-1-(3-phenylpropyl)-5,6-dihydro-4H-pyrimidin-2-amine;hydrochloride
CID 76332458
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164608855
(8E)-4-(2-bromo-4-fluorophenyl)-8-[(2-bromo-4-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164616167
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617410
(8E)-6-methyl-4-[2-(trifluoromethyl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617690
(8E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164620593
4-[(E)-[2-amino-4-(4-cyanophenyl)-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-8-ylidene]methyl]benzonitrile;hydrochloride
CID 164622295
(8E)-4-(2,4-difluorophenyl)-8-[(2,4-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164623406
(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164624588
(8E)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625437

Frequently Asked Questions

What is the IUPAC name of (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (CID 164622743) is (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is CN1CC2=C(NC(N)=NC2c2ccc(C(F)(F)F)cc2F)/C(=C/c2ccc(C(F)(F)F)cc2F)C1.Cl.
What is the InChIKey of (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is DEIKCKTXWDFHEF-WXIWBVQFSA-N. The full InChI is InChI=1S/C23H18F8N4.ClH/c1-35-9-12(6-11-2-3-13(7-17(11)24)22(26,27)28)19-16(10-35)20(34-21(32)33-19)15-5-4-14(8-18(15)25)23(29,30)31;/h2-8,20H,9-10H2,1H3,(H3,32,33,34);1H/b12-6+;.
What are the key properties of (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 538.87 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 164622743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).