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

C21H19ClF4N4 — CID 164624588

IUPAC(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2cc(F)cc(F)c2)/C(=C/c2cc(F)cc(F)c2)C1.Cl
InChIInChI=1S/C21H18F4N4.ClH/c1-29-9-13(2-11-3-14(22)7-15(23)4-11)20-18(10-29)19(27-21(26)28-20)12-5-16(24)8-17(25)6-12;/h2-8,19H,9-10H2,1H3,(H3,26,27,28);1H/b13-2+;
InChIKeyYGWMKWOKJQFQAB-DLQCNJJKSA-N
MW438.86 g/mol
LogP3.91
Rot. Bonds2

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

(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 164624588) has the molecular formula C21H19ClF4N4 and a molecular weight of 438.86 g/mol. Its IUPAC name is (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID164624588
Molecular FormulaC21H19ClF4N4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2cc(F)cc(F)c2)/C(=C/c2cc(F)cc(F)c2)C1.Cl
InChIInChI=1S/C21H18F4N4.ClH/c1-29-9-13(2-11-3-14(22)7-15(23)4-11)20-18(10-29)19(27-21(26)28-20)12-5-16(24)8-17(25)6-12;/h2-8,19H,9-10H2,1H3,(H3,26,27,28);1H/b13-2+;
InChIKeyYGWMKWOKJQFQAB-DLQCNJJKSA-N
XLogP3.91
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-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
(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-[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
(8E)-6-methyl-4-[4-(trifluoromethyl)phenyl]-8-[[4-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625867

Frequently Asked Questions

What is the IUPAC name of (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (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) is (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is CN1CC2=C(NC(N)=NC2c2cc(F)cc(F)c2)/C(=C/c2cc(F)cc(F)c2)C1.Cl.
What is the InChIKey of (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is YGWMKWOKJQFQAB-DLQCNJJKSA-N. The full InChI is InChI=1S/C21H18F4N4.ClH/c1-29-9-13(2-11-3-14(22)7-15(23)4-11)20-18(10-29)19(27-21(26)28-20)12-5-16(24)8-17(25)6-12;/h2-8,19H,9-10H2,1H3,(H3,26,27,28);1H/b13-2+;.
What are the key properties of (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 438.86 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 164624588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).