(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H20BrN7O — CID 122345408

IUPAC(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)c1C
InChIInChI=1S/C19H20BrN7O/c1-13-14(2)27(12-24-13)18-8-17(22-11-23-18)25-3-5-26(6-4-25)19(28)15-7-16(20)10-21-9-15/h7-12H,3-6H2,1-2H3
InChIKeyHBVWOPXPKQVPMQ-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.40
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122345408) has the molecular formula C19H20BrN7O and a molecular weight of 442.32 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122345408
Molecular FormulaC19H20BrN7O
Molecular Weight442.32 g/mol
Exact Mass441.09
IUPAC Name(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)c1C
InChIInChI=1S/C19H20BrN7O/c1-13-14(2)27(12-24-13)18-8-17(22-11-23-18)25-3-5-26(6-4-25)19(28)15-7-16(20)10-21-9-15/h7-12H,3-6H2,1-2H3
InChIKeyHBVWOPXPKQVPMQ-UHFFFAOYSA-N
XLogP2.40
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
(2,5-dichlorothiophen-3-yl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345540
(5-bromo-3-pyridinyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107027
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 122345316
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 122345477
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
(5-bromo-3-pyridinyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349064

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122345408) is (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4cncc(Br)c4)CC3)ncn2)c1C.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HBVWOPXPKQVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O/c1-13-14(2)27(12-24-13)18-8-17(22-11-23-18)25-3-5-26(6-4-25)19(28)15-7-16(20)10-21-9-15/h7-12H,3-6H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 442.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122345408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).