(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C21H26ClN5 — CID 70734450

IUPAC(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1nccc(C2(c3ccccc3Cl)CCNCC2)n1
InChIInChI=1S/C21H26ClN5/c1-26-13-16-12-15(26)14-27(16)20-24-9-6-19(25-20)21(7-10-23-11-8-21)17-4-2-3-5-18(17)22/h2-6,9,15-16,23H,7-8,10-14H2,1H3/t15-,16-/m0/s1
InChIKeyXLDNUETXCXEEFZ-HOTGVXAUSA-N
MW383.93 g/mol
LogP2.69
Rot. Bonds3

About (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70734450) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70734450
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2c1nccc(C2(c3ccccc3Cl)CCNCC2)n1
InChIInChI=1S/C21H26ClN5/c1-26-13-16-12-15(26)14-27(16)20-24-9-6-19(25-20)21(7-10-23-11-8-21)17-4-2-3-5-18(17)22/h2-6,9,15-16,23H,7-8,10-14H2,1H3/t15-,16-/m0/s1
InChIKeyXLDNUETXCXEEFZ-HOTGVXAUSA-N
XLogP2.69
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane 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 (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 70734450) is (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2c1nccc(C2(c3ccccc3Cl)CCNCC2)n1.
What is the InChIKey of (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XLDNUETXCXEEFZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-26-13-16-12-15(26)14-27(16)20-24-9-6-19(25-20)21(7-10-23-11-8-21)17-4-2-3-5-18(17)22/h2-6,9,15-16,23H,7-8,10-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 383.93 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70734450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).