[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C17H20BrN5O — CID 109325954

IUPAC[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H20BrN5O/c1-12-11-15(16(24)23-9-7-22(2)8-10-23)21-17(19-12)20-14-5-3-13(18)4-6-14/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyWAXAVVDKVXPSRF-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.68
Rot. Bonds3

About [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109325954) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109325954
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)nc(Nc2ccc(Br)cc2)n1
InChIInChI=1S/C17H20BrN5O/c1-12-11-15(16(24)23-9-7-22(2)8-10-23)21-17(19-12)20-14-5-3-13(18)4-6-14/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyWAXAVVDKVXPSRF-UHFFFAOYSA-N
XLogP2.68
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325994
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
N-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326748
1-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 109326746
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325918
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
[2-(2,3-dimethylanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325929
[2-[4-(dimethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321866
N-[4-[[4-(4-formylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 109326521
[2-(4-bromo-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321880
(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196
methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109326253

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109325954) is [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC2)nc(Nc2ccc(Br)cc2)n1.
What is the InChIKey of [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WAXAVVDKVXPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-12-11-15(16(24)23-9-7-22(2)8-10-23)21-17(19-12)20-14-5-3-13(18)4-6-14/h3-6,11H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 390.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109325954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).