[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C17H20ClN5O — CID 109367097

IUPAC[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(Nc2cccc(Cl)c2)cc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-19-15(17(24)23-8-6-22(2)7-9-23)11-16(20-12)21-14-5-3-4-13(18)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyPNNBBNPUVDJRJM-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.57
Rot. Bonds3

About [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109367097) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109367097
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(Nc2cccc(Cl)c2)cc(C(=O)N2CCN(C)CC2)n1
InChIInChI=1S/C17H20ClN5O/c1-12-19-15(17(24)23-8-6-22(2)7-9-23)11-16(20-12)21-14-5-3-4-13(18)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyPNNBBNPUVDJRJM-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

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Related Compounds

[6-(3-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367102
[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367079
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367110
[4-(3-chloroanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208151
[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 112850083
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112847815
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
N-(3-chlorophenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850112
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 109373077
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
6-(3-chloroanilino)-N-cyclohexyl-2-methylpyrimidine-4-carboxamide
CID 109364026
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109367097) is [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1nc(Nc2cccc(Cl)c2)cc(C(=O)N2CCN(C)CC2)n1.
What is the InChIKey of [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PNNBBNPUVDJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-12-19-15(17(24)23-8-6-22(2)7-9-23)11-16(20-12)21-14-5-3-4-13(18)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21).
What are the key properties of [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(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 [6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109367097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).