[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

C21H26Cl2N6O — CID 11525206

IUPAC[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESO=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C21H26Cl2N6O/c22-16-5-4-15(17(23)13-16)14-26-19-6-8-25-21(27-19)29-11-9-28(10-12-29)20(30)18-3-1-2-7-24-18/h4-6,8,13,18,24H,1-3,7,9-12,14H2,(H,25,26,27)/t18-/m1/s1
InChIKeySDCCQLHNQKMWFL-GOSISDBHSA-N
MW449.39 g/mol
LogP3.19
Rot. Bonds5

About [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 11525206) has the molecular formula C21H26Cl2N6O and a molecular weight of 449.39 g/mol. Its IUPAC name is [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID11525206
Molecular FormulaC21H26Cl2N6O
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESO=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C21H26Cl2N6O/c22-16-5-4-15(17(23)13-16)14-26-19-6-8-25-21(27-19)29-11-9-28(10-12-29)20(30)18-3-1-2-7-24-18/h4-6,8,13,18,24H,1-3,7,9-12,14H2,(H,25,26,27)/t18-/m1/s1
InChIKeySDCCQLHNQKMWFL-GOSISDBHSA-N
XLogP3.19
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 11525206) is [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is SDCCQLHNQKMWFL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26Cl2N6O/c22-16-5-4-15(17(23)13-16)14-26-19-6-8-25-21(27-19)29-11-9-28(10-12-29)20(30)18-3-1-2-7-24-18/h4-6,8,13,18,24H,1-3,7,9-12,14H2,(H,25,26,27)/t18-/m1/s1.
What are the key properties of [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
[4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 449.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 11525206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).