2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine

C30H37ClN8 — CID 70453271

IUPAC2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine
SMILESNC1CCNC(Cl)C1.Nc1cc(N2CCCCC2)nc(-c2ccccc2)n1.c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C15H18N4.C10H8N2.C5H11ClN2/c16-13-11-14(19-9-5-2-6-10-19)18-15(17-13)12-7-3-1-4-8-12;1-2-5-9(6-3-1)10-11-7-4-8-12-10;6-5-3-4(7)1-2-8-5/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,16,17,18);1-8H;4-5,8H,1-3,7H2
InChIKeyJJTSIXSFXSHIRA-UHFFFAOYSA-N
MW545.14 g/mol
LogP5.12
Rot. Bonds3

About 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine

2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine (PubChem CID 70453271) has the molecular formula C30H37ClN8 and a molecular weight of 545.14 g/mol. Its IUPAC name is 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine.

Molecular Properties

Compound Name2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine
PubChem CID70453271
Molecular FormulaC30H37ClN8
Molecular Weight545.14 g/mol
Exact Mass544.28
IUPAC Name2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine
SMILESNC1CCNC(Cl)C1.Nc1cc(N2CCCCC2)nc(-c2ccccc2)n1.c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C15H18N4.C10H8N2.C5H11ClN2/c16-13-11-14(19-9-5-2-6-10-19)18-15(17-13)12-7-3-1-4-8-12;1-2-5-9(6-3-1)10-11-7-4-8-12-10;6-5-3-4(7)1-2-8-5/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,16,17,18);1-8H;4-5,8H,1-3,7H2
InChIKeyJJTSIXSFXSHIRA-UHFFFAOYSA-N
XLogP5.12
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.14
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine 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 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine?
The IUPAC name of 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine (CID 70453271) is 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine.
What is the SMILES notation for 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine?
The canonical SMILES for 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine is NC1CCNC(Cl)C1.Nc1cc(N2CCCCC2)nc(-c2ccccc2)n1.c1ccc(-c2ncccn2)cc1.
What is the InChIKey of 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine?
The InChIKey is JJTSIXSFXSHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.C10H8N2.C5H11ClN2/c16-13-11-14(19-9-5-2-6-10-19)18-15(17-13)12-7-3-1-4-8-12;1-2-5-9(6-3-1)10-11-7-4-8-12-10;6-5-3-4(7)1-2-8-5/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,16,17,18);1-8H;4-5,8H,1-3,7H2.
What are the key properties of 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine?
2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine has a molecular weight of 545.14 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropiperidin-4-amine;2-phenyl-6-piperidin-1-ylpyrimidin-4-amine;2-phenylpyrimidine is sourced from PubChem (CID 70453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).