[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C17H20ClN5O2 — CID 109253752

IUPAC[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cl)cc1Nc1ncc(C(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C17H20ClN5O2/c1-22-5-7-23(8-6-22)16(24)12-10-19-17(20-11-12)21-14-9-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyLFNXULCEYHDOJR-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.27
Rot. Bonds4

About [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109253752) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109253752
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cl)cc1Nc1ncc(C(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C17H20ClN5O2/c1-22-5-7-23(8-6-22)16(24)12-10-19-17(20-11-12)21-14-9-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyLFNXULCEYHDOJR-UHFFFAOYSA-N
XLogP2.27
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264167
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943
1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254686
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
2-(5-chloro-2-methoxyanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266859
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]methanone
CID 109261615
[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181895
2-(5-chloro-2-methoxyanilino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109268468

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 109253752) is [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(Cl)cc1Nc1ncc(C(=O)N2CCN(C)CC2)cn1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LFNXULCEYHDOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-22-5-7-23(8-6-22)16(24)12-10-19-17(20-11-12)21-14-9-13(18)3-4-15(14)25-2/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 361.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109253752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).