5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one

C15H18BrN5O — CID 71143055

IUPAC5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C15H18BrN5O/c1-20-6-8-21(9-7-20)12-4-2-11(3-5-12)18-15-17-10-13(16)14(22)19-15/h2-5,10H,6-9H2,1H3,(H2,17,18,19,22)
InChIKeyJLXRAEVRLITLTD-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.03
Rot. Bonds3

About 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one

5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one (PubChem CID 71143055) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
PubChem CID71143055
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C15H18BrN5O/c1-20-6-8-21(9-7-20)12-4-2-11(3-5-12)18-15-17-10-13(16)14(22)19-15/h2-5,10H,6-9H2,1H3,(H2,17,18,19,22)
InChIKeyJLXRAEVRLITLTD-UHFFFAOYSA-N
XLogP2.03
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carboxamide
CID 70497264
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
6-(2-chlorophenyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437129
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carbonitrile
CID 70498427
N-[5-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]methanesulfonamide
CID 113035788
4-amino-6-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazin-5-one
CID 7541198
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884090
6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779454
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
(4-methylpiperazin-1-yl)-[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]methanone
CID 109253781
N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324513

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one (CID 71143055) is 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one is CN1CCN(c2ccc(Nc3ncc(Br)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
The InChIKey is JLXRAEVRLITLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-20-6-8-21(9-7-20)12-4-2-11(3-5-12)18-15-17-10-13(16)14(22)19-15/h2-5,10H,6-9H2,1H3,(H2,17,18,19,22).
What are the key properties of 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one?
5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one has a molecular weight of 364.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 71143055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).