4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 147817767) has the molecular formula C28H37N7O5S and a molecular weight of 583.72 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name	4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID	147817767
Molecular Formula	C28H37N7O5S
Molecular Weight	583.72 g/mol
Exact Mass	583.26
IUPAC Name	4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILES	COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1NC1(C)N=CC=C(c2cn(S(=O)(=O)C(C)C)c3ccccc23)N1
InChI	InChI=1S/C28H37N7O5S/c1-19(2)41(38,39)34-18-21(20-10-8-9-11-24(20)34)22-12-13-29-28(3,30-22)31-23-16-26(35(36)37)25(17-27(23)40-7)33(6)15-14-32(4)5/h8-13,16-19,30-31H,14-15H2,1-7H3
InChIKey	DBGODGBLFUKHAG-UHFFFAOYSA-N
XLogP	3.94
TPSA	134.34 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 147817767) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1NC1(C)N=CC=C(c2cn(S(=O)(=O)C(C)C)c3ccccc23)N1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The InChIKey is DBGODGBLFUKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5S/c1-19(2)41(38,39)34-18-21(20-10-8-9-11-24(20)34)22-12-13-29-28(3,30-22)31-23-16-26(35(36)37)25(17-27(23)40-7)33(6)15-14-32(4)5/h8-13,16-19,30-31H,14-15H2,1-7H3.

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 583.72 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 147817767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).