1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol

C19H14Br2Cl2N4O — CID 134155682

IUPAC1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol
SMILESOC(CNc1cc(Cl)nc(Cl)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C19H14Br2Cl2N4O/c20-10-1-3-15-13(5-10)14-6-11(21)2-4-16(14)27(15)9-12(28)8-24-18-7-17(22)25-19(23)26-18/h1-7,12,28H,8-9H2,(H,24,25,26)
InChIKeyKMDHIIYSCLNVEQ-UHFFFAOYSA-N
MW545.06 g/mol
LogP5.89
Rot. Bonds5

About 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol

1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol (PubChem CID 134155682) has the molecular formula C19H14Br2Cl2N4O and a molecular weight of 545.06 g/mol. Its IUPAC name is 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol
PubChem CID134155682
Molecular FormulaC19H14Br2Cl2N4O
Molecular Weight545.06 g/mol
Exact Mass541.89
IUPAC Name1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol
SMILESOC(CNc1cc(Cl)nc(Cl)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C19H14Br2Cl2N4O/c20-10-1-3-15-13(5-10)14-6-11(21)2-4-16(14)27(15)9-12(28)8-24-18-7-17(22)25-19(23)26-18/h1-7,12,28H,8-9H2,(H,24,25,26)
InChIKeyKMDHIIYSCLNVEQ-UHFFFAOYSA-N
XLogP5.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol (CID 134155682) is 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol is OC(CNc1cc(Cl)nc(Cl)n1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is KMDHIIYSCLNVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2Cl2N4O/c20-10-1-3-15-13(5-10)14-6-11(21)2-4-16(14)27(15)9-12(28)8-24-18-7-17(22)25-19(23)26-18/h1-7,12,28H,8-9H2,(H,24,25,26).
What are the key properties of 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol?
1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 545.06 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromocarbazol-9-yl)-3-[(2,6-dichloropyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 134155682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).