2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride

C18H25Cl2N5O — CID 119947419

IUPAC2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride
SMILESCCc1cc(N2CCC(NC(=O)c3ccccc3N)CC2)ncn1.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-2-13-11-17(21-12-20-13)23-9-7-14(8-10-23)22-18(24)15-5-3-4-6-16(15)19;;/h3-6,11-12,14H,2,7-10,19H2,1H3,(H,22,24);2*1H
InChIKeyIHFVWTYLVVJPMQ-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.86
Rot. Bonds4

About 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride

2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride (PubChem CID 119947419) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride
PubChem CID119947419
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride
SMILESCCc1cc(N2CCC(NC(=O)c3ccccc3N)CC2)ncn1.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-2-13-11-17(21-12-20-13)23-9-7-14(8-10-23)22-18(24)15-5-3-4-6-16(15)19;;/h3-6,11-12,14H,2,7-10,19H2,1H3,(H,22,24);2*1H
InChIKeyIHFVWTYLVVJPMQ-UHFFFAOYSA-N
XLogP2.86
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride 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-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride?
The IUPAC name of 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride (CID 119947419) is 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride is CCc1cc(N2CCC(NC(=O)c3ccccc3N)CC2)ncn1.Cl.Cl.
What is the InChIKey of 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride?
The InChIKey is IHFVWTYLVVJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c1-2-13-11-17(21-12-20-13)23-9-7-14(8-10-23)22-18(24)15-5-3-4-6-16(15)19;;/h3-6,11-12,14H,2,7-10,19H2,1H3,(H,22,24);2*1H.
What are the key properties of 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride?
2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]benzamide;dihydrochloride is sourced from PubChem (CID 119947419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).