(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H18BrFN4O — CID 121107310

IUPAC(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18BrFN4O/c22-17-3-1-2-16(12-17)21(28)27-10-8-26(9-11-27)20-13-19(24-14-25-20)15-4-6-18(23)7-5-15/h1-7,12-14H,8-11H2
InChIKeyDMEITPHKXWIYRQ-UHFFFAOYSA-N
MW441.30 g/mol
LogP4.01
Rot. Bonds3

About (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121107310) has the molecular formula C21H18BrFN4O and a molecular weight of 441.30 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121107310
Molecular FormulaC21H18BrFN4O
Molecular Weight441.30 g/mol
Exact Mass440.06
IUPAC Name(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18BrFN4O/c22-17-3-1-2-16(12-17)21(28)27-10-8-26(9-11-27)20-13-19(24-14-25-20)15-4-6-18(23)7-5-15/h1-7,12-14H,8-11H2
InChIKeyDMEITPHKXWIYRQ-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
(3-bromophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 91887727
3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107289
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
N-(4-bromo-2-fluorophenyl)-4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010095
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121107310) is (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is DMEITPHKXWIYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O/c22-17-3-1-2-16(12-17)21(28)27-10-8-26(9-11-27)20-13-19(24-14-25-20)15-4-6-18(23)7-5-15/h1-7,12-14H,8-11H2.
What are the key properties of (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 441.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121107310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).