1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine

C31H35N9O2 — CID 129222142

IUPAC1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2nccn2C)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H35N9O2/c1-20-16-26(37(4)15-14-36(2)3)27(40(41)42)17-25(20)34-31-33-18-23(30-32-11-13-38(30)5)28(35-31)24-19-39-12-7-9-21-8-6-10-22(24)29(21)39/h6,8,10-11,13,16-19H,7,9,12,14-15H2,1-5H3,(H,33,34,35)
InChIKeyPMPAQZZGOZZRBR-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.40
Rot. Bonds9

About 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine (PubChem CID 129222142) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
PubChem CID129222142
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2nccn2C)c(-c2cn3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H35N9O2/c1-20-16-26(37(4)15-14-36(2)3)27(40(41)42)17-25(20)34-31-33-18-23(30-32-11-13-38(30)5)28(35-31)24-19-39-12-7-9-21-8-6-10-22(24)29(21)39/h6,8,10-11,13,16-19H,7,9,12,14-15H2,1-5H3,(H,33,34,35)
InChIKeyPMPAQZZGOZZRBR-UHFFFAOYSA-N
XLogP5.40
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine (CID 129222142) is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine is Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2nccn2C)c(-c2cn3c4c(cccc24)CCC3)n1.
What is the InChIKey of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
The InChIKey is PMPAQZZGOZZRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-20-16-26(37(4)15-14-36(2)3)27(40(41)42)17-25(20)34-31-33-18-23(30-32-11-13-38(30)5)28(35-31)24-19-39-12-7-9-21-8-6-10-22(24)29(21)39/h6,8,10-11,13,16-19H,7,9,12,14-15H2,1-5H3,(H,33,34,35).
What are the key properties of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine?
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine has a molecular weight of 565.68 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 129222142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).