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

C21H21ClF2N4 — CID 164617410

IUPAC(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1.Cl
InChIInChI=1S/C21H20F2N4.ClH/c1-27-11-15(8-13-4-2-6-16(22)9-13)20-18(12-27)19(25-21(24)26-20)14-5-3-7-17(23)10-14;/h2-10,19H,11-12H2,1H3,(H3,24,25,26);1H/b15-8+;
InChIKeyLVABNPKUFUTVAH-TWNLEINFSA-N
MW402.88 g/mol
LogP3.63
Rot. Bonds2

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

(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 164617410) has the molecular formula C21H21ClF2N4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID164617410
Molecular FormulaC21H21ClF2N4
Molecular Weight402.88 g/mol
Exact Mass402.14
IUPAC Name(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1.Cl
InChIInChI=1S/C21H20F2N4.ClH/c1-27-11-15(8-13-4-2-6-16(22)9-13)20-18(12-27)19(25-21(24)26-20)14-5-3-7-17(23)10-14;/h2-10,19H,11-12H2,1H3,(H3,24,25,26);1H/b15-8+;
InChIKeyLVABNPKUFUTVAH-TWNLEINFSA-N
XLogP3.63
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4aR,7S)-3-phenyl-7-(3-phenylpropyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76314323
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682615
(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
(3R,4aR,7S)-3-phenyl-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76328775
(3R,4R,4aR,7S)-4-methyl-3-phenyl-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76328776
4-phenyl-1-(3-phenylpropyl)-5,6-dihydro-4H-pyrimidin-2-amine;hydrochloride
CID 76332458
(3S,4aR,7S)-3-phenyl-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76336071
(3R,4aR,7R)-7-benzyl-3-phenyl-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76336074
(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)-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

Frequently Asked Questions

What is the IUPAC name of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (CID 164617410) is (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is CN1CC2=C(NC(N)=NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1.Cl.
What is the InChIKey of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is LVABNPKUFUTVAH-TWNLEINFSA-N. The full InChI is InChI=1S/C21H20F2N4.ClH/c1-27-11-15(8-13-4-2-6-16(22)9-13)20-18(12-27)19(25-21(24)26-20)14-5-3-7-17(23)10-14;/h2-10,19H,11-12H2,1H3,(H3,24,25,26);1H/b15-8+;.
What are the key properties of (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 164617410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).