1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C20H25ClN4O — CID 67508229

IUPAC1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)C(C)(C)C)CC2)ncc1Cl
InChIInChI=1S/C20H25ClN4O/c1-14-6-5-7-22-18(14)15-12-17(23-13-16(15)21)24-8-10-25(11-9-24)19(26)20(2,3)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeySCSAQWDIIRFKGI-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.80
Rot. Bonds2

About 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 67508229) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID67508229
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1cccnc1-c1cc(N2CCN(C(=O)C(C)(C)C)CC2)ncc1Cl
InChIInChI=1S/C20H25ClN4O/c1-14-6-5-7-22-18(14)15-12-17(23-13-16(15)21)24-8-10-25(11-9-24)19(26)20(2,3)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeySCSAQWDIIRFKGI-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 67508229) is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1cccnc1-c1cc(N2CCN(C(=O)C(C)(C)C)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SCSAQWDIIRFKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-14-6-5-7-22-18(14)15-12-17(23-13-16(15)21)24-8-10-25(11-9-24)19(26)20(2,3)4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 372.90 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67508229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).