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

C21H19ClF4N4 — CID 164615776

IUPAC(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2c(F)cccc2F)/C(=C/c2c(F)cccc2F)C1.Cl
InChIInChI=1S/C21H18F4N4.ClH/c1-29-9-11(8-12-14(22)4-2-5-15(12)23)19-13(10-29)20(28-21(26)27-19)18-16(24)6-3-7-17(18)25;/h2-8,20H,9-10H2,1H3,(H3,26,27,28);1H/b11-8+;
InChIKeyNMEOMIGBSAJLCA-YGCVIUNWSA-N
MW438.86 g/mol
LogP3.91
Rot. Bonds2

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

(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 164615776) has the molecular formula C21H19ClF4N4 and a molecular weight of 438.86 g/mol. Its IUPAC name is (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID164615776
Molecular FormulaC21H19ClF4N4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCN1CC2=C(NC(N)=NC2c2c(F)cccc2F)/C(=C/c2c(F)cccc2F)C1.Cl
InChIInChI=1S/C21H18F4N4.ClH/c1-29-9-11(8-12-14(22)4-2-5-15(12)23)19-13(10-29)20(28-21(26)27-19)18-16(24)6-3-7-17(18)25;/h2-8,20H,9-10H2,1H3,(H3,26,27,28);1H/b11-8+;
InChIKeyNMEOMIGBSAJLCA-YGCVIUNWSA-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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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (CID 164615776) is (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is CN1CC2=C(NC(N)=NC2c2c(F)cccc2F)/C(=C/c2c(F)cccc2F)C1.Cl.
What is the InChIKey of (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is NMEOMIGBSAJLCA-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H18F4N4.ClH/c1-29-9-11(8-12-14(22)4-2-5-15(12)23)19-13(10-29)20(28-21(26)27-19)18-16(24)6-3-7-17(18)25;/h2-8,20H,9-10H2,1H3,(H3,26,27,28);1H/b11-8+;.
What are the key properties of (8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-(2,6-difluorophenyl)-8-[(2,6-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-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 164615776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).