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

C23H25ClN6O6 — CID 164624711

IUPAC(8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\CN(C)CC2=C1NC(N)=NC2c1cc([N+](=O)[O-])ccc1OC.Cl
InChIInChI=1S/C23H24N6O6.ClH/c1-27-11-14(8-13-9-15(28(30)31)4-6-19(13)34-2)21-18(12-27)22(26-23(24)25-21)17-10-16(29(32)33)5-7-20(17)35-3;/h4-10,22H,11-12H2,1-3H3,(H3,24,25,26);1H/b14-8+;
InChIKeyHDSATAJYBLOEOS-XHIXCECLSA-N
MW516.94 g/mol
LogP3.18
Rot. Bonds6

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

(8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 164624711) has the molecular formula C23H25ClN6O6 and a molecular weight of 516.94 g/mol. Its IUPAC name is (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID164624711
Molecular FormulaC23H25ClN6O6
Molecular Weight516.94 g/mol
Exact Mass516.15
IUPAC Name(8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\CN(C)CC2=C1NC(N)=NC2c1cc([N+](=O)[O-])ccc1OC.Cl
InChIInChI=1S/C23H24N6O6.ClH/c1-27-11-14(8-13-9-15(28(30)31)4-6-19(13)34-2)21-18(12-27)22(26-23(24)25-21)17-10-16(29(32)33)5-7-20(17)35-3;/h4-10,22H,11-12H2,1-3H3,(H3,24,25,26);1H/b14-8+;
InChIKeyHDSATAJYBLOEOS-XHIXCECLSA-N
XLogP3.18
TPSA158.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.94
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (CID 164624711) is (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is COc1ccc([N+](=O)[O-])cc1/C=C1\CN(C)CC2=C1NC(N)=NC2c1cc([N+](=O)[O-])ccc1OC.Cl.
What is the InChIKey of (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is HDSATAJYBLOEOS-XHIXCECLSA-N. The full InChI is InChI=1S/C23H24N6O6.ClH/c1-27-11-14(8-13-9-15(28(30)31)4-6-19(13)34-2)21-18(12-27)22(26-23(24)25-21)17-10-16(29(32)33)5-7-20(17)35-3;/h4-10,22H,11-12H2,1-3H3,(H3,24,25,26);1H/b14-8+;.
What are the key properties of (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 516.94 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(2-methoxy-5-nitrophenyl)-8-[(2-methoxy-5-nitrophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 164624711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).