(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C17H21BrN6O — CID 122346104

IUPAC(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1
InChIInChI=1S/C17H21BrN6O/c1-3-20-15-8-12(2)21-17(22-15)24-6-4-23(5-7-24)16(25)13-9-14(18)11-19-10-13/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyOPHIUPCBSNOOMU-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.34
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 122346104) has the molecular formula C17H21BrN6O and a molecular weight of 405.30 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID122346104
Molecular FormulaC17H21BrN6O
Molecular Weight405.30 g/mol
Exact Mass404.10
IUPAC Name(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1
InChIInChI=1S/C17H21BrN6O/c1-3-20-15-8-12(2)21-17(22-15)24-6-4-23(5-7-24)16(25)13-9-14(18)11-19-10-13/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyOPHIUPCBSNOOMU-UHFFFAOYSA-N
XLogP2.34
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
(5-bromo-3-pyridinyl)-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333753
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031744
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193
(5-bromo-3-pyridinyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333504
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122346184
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
3-cyclopentyl-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 121031730
N-ethyl-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 62190895
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 122346104) is (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is CCNc1cc(C)nc(N2CCN(C(=O)c3cncc(Br)c3)CC2)n1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is OPHIUPCBSNOOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O/c1-3-20-15-8-12(2)21-17(22-15)24-6-4-23(5-7-24)16(25)13-9-14(18)11-19-10-13/h8-11H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 405.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122346104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).