[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C18H21BrN4O — CID 109312841

IUPAC[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)ccc1Br
InChIInChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-5-6-15(19)13(2)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyHMOPFHQNLKEIHG-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.16
Rot. Bonds3

About [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109312841) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109312841
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1cc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)ccc1Br
InChIInChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-5-6-15(19)13(2)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22)
InChIKeyHMOPFHQNLKEIHG-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

[2-(3,4-dimethylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312774
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312797
[2-(3,4-dichloroanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312853
N-[4-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109312821
[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312794
[2-(cycloheptylamino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109311434
[2-(3-bromo-4-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300629
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109312841) is [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1cc(Nc2nccc(C(=O)N3CCCC(C)C3)n2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is HMOPFHQNLKEIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-12-4-3-9-23(11-12)17(24)16-7-8-20-18(22-16)21-14-5-6-15(19)13(2)10-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-(4-bromo-3-methylanilino)pyrimidin-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 [2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109312841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).