4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C28H33N7O4 — CID 166800358

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CC(OC)CC3)n1
InChIInChI=1S/C28H33N7O4/c1-33(2)14-13-29-21-16-26(39-4)22(15-25(21)35(36)37)32-28-30-12-11-20(31-28)27-19-7-5-6-8-23(19)34-17-18(38-3)9-10-24(27)34/h5-8,11-12,15-16,18,29H,9-10,13-14,17H2,1-4H3,(H,30,31,32)
InChIKeyZUKLKVIWEAUCBF-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.69
Rot. Bonds10

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 166800358) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID166800358
Molecular FormulaC28H33N7O4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CC(OC)CC3)n1
InChIInChI=1S/C28H33N7O4/c1-33(2)14-13-29-21-16-26(39-4)22(15-25(21)35(36)37)32-28-30-12-11-20(31-28)27-19-7-5-6-8-23(19)34-17-18(38-3)9-10-24(27)34/h5-8,11-12,15-16,18,29H,9-10,13-14,17H2,1-4H3,(H,30,31,32)
InChIKeyZUKLKVIWEAUCBF-UHFFFAOYSA-N
XLogP4.69
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.69
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 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 166800358) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(NCCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c3n(c4ccccc24)CC(OC)CC3)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is ZUKLKVIWEAUCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-33(2)14-13-29-21-16-26(39-4)22(15-25(21)35(36)37)32-28-30-12-11-20(31-28)27-19-7-5-6-8-23(19)34-17-18(38-3)9-10-24(27)34/h5-8,11-12,15-16,18,29H,9-10,13-14,17H2,1-4H3,(H,30,31,32).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 531.62 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 166800358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).