2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C24H25F2N7O3 — CID 130301369

IUPAC2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCN(C)C(CCc1cc(N)c([N+](=O)[O-])cc1Nc1nccc(-c2c[nH]c3ccccc23)n1)OC(F)F
InChIInChI=1S/C24H25F2N7O3/c1-32(2)22(36-23(25)26)8-7-14-11-17(27)21(33(34)35)12-20(14)31-24-28-10-9-19(30-24)16-13-29-18-6-4-3-5-15(16)18/h3-6,9-13,22-23,29H,7-8,27H2,1-2H3,(H,28,30,31)
InChIKeyMAJLBMYNTSXSAU-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.92
Rot. Bonds10

About 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 130301369) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
PubChem CID130301369
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
SMILESCN(C)C(CCc1cc(N)c([N+](=O)[O-])cc1Nc1nccc(-c2c[nH]c3ccccc23)n1)OC(F)F
InChIInChI=1S/C24H25F2N7O3/c1-32(2)22(36-23(25)26)8-7-14-11-17(27)21(33(34)35)12-20(14)31-24-28-10-9-19(30-24)16-13-29-18-6-4-3-5-15(16)18/h3-6,9-13,22-23,29H,7-8,27H2,1-2H3,(H,28,30,31)
InChIKeyMAJLBMYNTSXSAU-UHFFFAOYSA-N
XLogP4.92
TPSA135.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 130301369) is 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is CN(C)C(CCc1cc(N)c([N+](=O)[O-])cc1Nc1nccc(-c2c[nH]c3ccccc23)n1)OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
The InChIKey is MAJLBMYNTSXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-32(2)22(36-23(25)26)8-7-14-11-17(27)21(33(34)35)12-20(14)31-24-28-10-9-19(30-24)16-13-29-18-6-4-3-5-15(16)18/h3-6,9-13,22-23,29H,7-8,27H2,1-2H3,(H,28,30,31).
What are the key properties of 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?
2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 497.51 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-3-(dimethylamino)propyl]-1-N-[4-(1H-indol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 130301369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).