4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

C23H31BrN6 — CID 155550303

IUPAC4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1
InChIInChI=1S/C23H31BrN6/c1-15(2)14-28-23-27-12-9-21(30-23)26-11-4-10-25-20-6-3-5-17-18-13-16(24)7-8-19(18)29-22(17)20/h7-9,12-13,15,20,25,29H,3-6,10-11,14H2,1-2H3,(H2,26,27,28,30)
InChIKeyZEHWJBDNEOMKRH-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.26
Rot. Bonds9

About 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 155550303) has the molecular formula C23H31BrN6 and a molecular weight of 471.45 g/mol. Its IUPAC name is 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID155550303
Molecular FormulaC23H31BrN6
Molecular Weight471.45 g/mol
Exact Mass470.18
IUPAC Name4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1
InChIInChI=1S/C23H31BrN6/c1-15(2)14-28-23-27-12-9-21(30-23)26-11-4-10-25-20-6-3-5-17-18-13-16(24)7-8-19(18)29-22(17)20/h7-9,12-13,15,20,25,29H,3-6,10-11,14H2,1-2H3,(H2,26,27,28,30)
InChIKeyZEHWJBDNEOMKRH-UHFFFAOYSA-N
XLogP5.26
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 155550303) is 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1.
What is the InChIKey of 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is ZEHWJBDNEOMKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6/c1-15(2)14-28-23-27-12-9-21(30-23)26-11-4-10-25-20-6-3-5-17-18-13-16(24)7-8-19(18)29-22(17)20/h7-9,12-13,15,20,25,29H,3-6,10-11,14H2,1-2H3,(H2,26,27,28,30).
What are the key properties of 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 471.45 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155550303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).