[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C17H20BrN5O — CID 143387714

IUPAC[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1Br
InChIInChI=1S/C17H20BrN5O/c1-12-15(18)11-19-17(20-12)21-14-5-3-13(4-6-14)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyJNHXHZMPKDAQTP-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.68
Rot. Bonds3

About [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 143387714) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID143387714
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1Br
InChIInChI=1S/C17H20BrN5O/c1-12-15(18)11-19-17(20-12)21-14-5-3-13(4-6-14)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyJNHXHZMPKDAQTP-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

[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10006987

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 143387714) is [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ncc1Br.
What is the InChIKey of [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JNHXHZMPKDAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-12-15(18)11-19-17(20-12)21-14-5-3-13(4-6-14)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(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 [4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 143387714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).