[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C16H18BrN5O — CID 109302300

IUPAC[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C16H18BrN5O/c1-21-8-10-22(11-9-21)15(23)14-6-7-18-16(20-14)19-13-4-2-12(17)3-5-13/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyQWAZQFDQPCBSDU-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.37
Rot. Bonds3

About [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302300) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302300
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C16H18BrN5O/c1-21-8-10-22(11-9-21)15(23)14-6-7-18-16(20-14)19-13-4-2-12(17)3-5-13/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyQWAZQFDQPCBSDU-UHFFFAOYSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325954
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
[2-(cyclopentylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109297855

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302300) is [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1.
What is the InChIKey of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QWAZQFDQPCBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O/c1-21-8-10-22(11-9-21)15(23)14-6-7-18-16(20-14)19-13-4-2-12(17)3-5-13/h2-7H,8-11H2,1H3,(H,18,19,20).
What are the key properties of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 376.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).