2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide

C20H13BrN4O — CID 1000857

IUPAC2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide
SMILESO=C(Nc1ncccn1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C20H13BrN4O/c21-14-6-3-5-13(11-14)18-12-16(15-7-1-2-8-17(15)24-18)19(26)25-20-22-9-4-10-23-20/h1-12H,(H,22,23,25,26)
InChIKeyIEQXPBPLBRVMRI-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.71
Rot. Bonds3

About 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide

2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide (PubChem CID 1000857) has the molecular formula C20H13BrN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide
PubChem CID1000857
Molecular FormulaC20H13BrN4O
Molecular Weight405.26 g/mol
Exact Mass404.03
IUPAC Name2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide
SMILESO=C(Nc1ncccn1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C20H13BrN4O/c21-14-6-3-5-13(11-14)18-12-16(15-7-1-2-8-17(15)24-18)19(26)25-20-22-9-4-10-23-20/h1-12H,(H,22,23,25,26)
InChIKeyIEQXPBPLBRVMRI-UHFFFAOYSA-N
XLogP4.71
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide (CID 1000857) is 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide is O=C(Nc1ncccn1)c1cc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide?
The InChIKey is IEQXPBPLBRVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O/c21-14-6-3-5-13(11-14)18-12-16(15-7-1-2-8-17(15)24-18)19(26)25-20-22-9-4-10-23-20/h1-12H,(H,22,23,25,26).
What are the key properties of 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide?
2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide has a molecular weight of 405.26 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-pyrimidin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 1000857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).