[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C17H20ClN5O — CID 108776754

IUPAC[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Cl)n1
InChIInChI=1S/C17H20ClN5O/c1-12-11-15(21-17(18)19-12)20-14-5-3-13(4-6-14)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyMYLDWQPQGUXWBL-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.57
Rot. Bonds3

About [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 108776754) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID108776754
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Cl)n1
InChIInChI=1S/C17H20ClN5O/c1-12-11-15(21-17(18)19-12)20-14-5-3-13(4-6-14)16(24)23-9-7-22(2)8-10-23/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyMYLDWQPQGUXWBL-UHFFFAOYSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-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

[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
1-[4-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122346475
[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367102
[4-[[4-(3-chloro-4-phosphanylanilino)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 145468385
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367110
methyl 6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridazine-3-carboxylate
CID 108776741
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
[4-[(5-bromo-4-methylpyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387714
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
[4-(methylideneamino)phenyl]-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 138647780
[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325994
[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367079

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 108776754) is [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc(Cl)n1.
What is the InChIKey of [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MYLDWQPQGUXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-12-11-15(21-17(18)19-12)20-14-5-3-13(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-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 345.83 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-methylpyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 108776754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).