4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine

C28H31N7O4 — CID 122666932

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn3c4c(cccc24)OC2(CC2)C3)n1
InChIInChI=1S/C28H31N7O4/c1-32(2)12-13-33(3)22-15-25(38-4)21(14-23(22)35(36)37)31-27-29-11-8-20(30-27)19-16-34-17-28(9-10-28)39-24-7-5-6-18(19)26(24)34/h5-8,11,14-16H,9-10,12-13,17H2,1-4H3,(H,29,30,31)
InChIKeyQJRJVCYWWORXLG-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.68
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 122666932) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID122666932
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn3c4c(cccc24)OC2(CC2)C3)n1
InChIInChI=1S/C28H31N7O4/c1-32(2)12-13-33(3)22-15-25(38-4)21(14-23(22)35(36)37)31-27-29-11-8-20(30-27)19-16-34-17-28(9-10-28)39-24-7-5-6-18(19)26(24)34/h5-8,11,14-16H,9-10,12-13,17H2,1-4H3,(H,29,30,31)
InChIKeyQJRJVCYWWORXLG-UHFFFAOYSA-N
XLogP4.68
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
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'}

Analyze 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 122666932) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn3c4c(cccc24)OC2(CC2)C3)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is QJRJVCYWWORXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-32(2)12-13-33(3)22-15-25(38-4)21(14-23(22)35(36)37)31-27-29-11-8-20(30-27)19-16-34-17-28(9-10-28)39-24-7-5-6-18(19)26(24)34/h5-8,11,14-16H,9-10,12-13,17H2,1-4H3,(H,29,30,31).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 529.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-spiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-10,1'-cyclopropane]-3-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 122666932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).