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

C16H18BrN5O — CID 109302335

IUPAC[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccccc3Br)n2)CC1
InChIInChI=1S/C16H18BrN5O/c1-21-8-10-22(11-9-21)15(23)14-6-7-18-16(20-14)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyMSHGUAYWVXYKGM-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.37
Rot. Bonds3

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

[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302335) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302335
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccccc3Br)n2)CC1
InChIInChI=1S/C16H18BrN5O/c1-21-8-10-22(11-9-21)15(23)14-6-7-18-16(20-14)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20)
InChIKeyMSHGUAYWVXYKGM-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-(2-bromoanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300664
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297812
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[2-(cyclopentylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109297855
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302335) is [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(Nc3ccccc3Br)n2)CC1.
What is the InChIKey of [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MSHGUAYWVXYKGM-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)19-13-5-3-2-4-12(13)17/h2-7H,8-11H2,1H3,(H,18,19,20).
What are the key properties of [2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-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-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).