N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide

C14H21Cl2N5O — CID 118973734

IUPACN-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCCCNc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C14H21Cl2N5O/c1-21-7-3-10(4-8-21)13(22)18-6-2-5-17-12-11(15)9-19-14(16)20-12/h9-10H,2-8H2,1H3,(H,18,22)(H,17,19,20)
InChIKeyOTTRUINMSLVBQL-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.04
Rot. Bonds6

About N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide

N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide (PubChem CID 118973734) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide
PubChem CID118973734
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC NameN-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCCCNc2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C14H21Cl2N5O/c1-21-7-3-10(4-8-21)13(22)18-6-2-5-17-12-11(15)9-19-14(16)20-12/h9-10H,2-8H2,1H3,(H,18,22)(H,17,19,20)
InChIKeyOTTRUINMSLVBQL-UHFFFAOYSA-N
XLogP2.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide 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 N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide (CID 118973734) is N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NCCCNc2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is OTTRUINMSLVBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N5O/c1-21-7-3-10(4-8-21)13(22)18-6-2-5-17-12-11(15)9-19-14(16)20-12/h9-10H,2-8H2,1H3,(H,18,22)(H,17,19,20).
What are the key properties of N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide?
N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 346.26 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dichloropyrimidin-4-yl)amino]propyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 118973734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).