[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C18H21BrN4O — CID 112847420

IUPAC[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1nc(Nc2ccc(Br)cc2)cc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)18(24)16-10-17(21-13(2)20-16)22-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyXLGHWWOEZCUMKZ-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.16
Rot. Bonds3

About [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 112847420) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID112847420
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1nc(Nc2ccc(Br)cc2)cc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)18(24)16-10-17(21-13(2)20-16)22-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyXLGHWWOEZCUMKZ-UHFFFAOYSA-N
XLogP4.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 112847398
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364360
methyl 4-[[2-methyl-6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109364378
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334050
azepan-1-yl-[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847776
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
(3-methylpiperidin-1-yl)-[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109334084
[5-(4-bromo-2-methylanilino)pyrazin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 109288760
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841
[6-(4-ethylanilino)pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109126053

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 112847420) is [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1nc(Nc2ccc(Br)cc2)cc(C(=O)N2CCCC(C)C2)n1.
What is the InChIKey of [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is XLGHWWOEZCUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)18(24)16-10-17(21-13(2)20-16)22-15-7-5-14(19)6-8-15/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 389.30 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromoanilino)-2-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 112847420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).