N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride

C11H11Cl3N4 — CID 87400674

IUPACN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride
SMILESNc1cccc(CNc2nc(Cl)ncc2Cl)c1.[Cl-].[H+]
InChIInChI=1S/C11H10Cl2N4.ClH/c12-9-6-16-11(13)17-10(9)15-5-7-2-1-3-8(14)4-7;/h1-4,6H,5,14H2,(H,15,16,17);1H
InChIKeyAQHCKDVQKVGDRY-UHFFFAOYSA-N
MW305.60 g/mol
LogP0.09
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride

N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride (PubChem CID 87400674) has the molecular formula C11H11Cl3N4 and a molecular weight of 305.60 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride
PubChem CID87400674
Molecular FormulaC11H11Cl3N4
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC NameN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride
SMILESNc1cccc(CNc2nc(Cl)ncc2Cl)c1.[Cl-].[H+]
InChIInChI=1S/C11H10Cl2N4.ClH/c12-9-6-16-11(13)17-10(9)15-5-7-2-1-3-8(14)4-7;/h1-4,6H,5,14H2,(H,15,16,17);1H
InChIKeyAQHCKDVQKVGDRY-UHFFFAOYSA-N
XLogP0.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912
N-[(3-bromophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 79632289
5-chloro-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 80790786
2-chloro-5-fluoro-N-[(3-fluorophenyl)methyl]pyrimidin-4-amine
CID 79080713
2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 79632690
3-amino-N-[3-[[(2-chloro-5-iodopyrimidin-4-yl)amino]methyl]phenyl]benzamide
CID 89053755
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
[3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197115
2-chloro-4-N-(quinolin-6-ylmethyl)pyrimidine-4,5-diamine
CID 59627820
N-[(3-aminophenyl)methyl]-5-fluoropyrimidin-2-amine
CID 104606455
5-chloro-2-methoxy-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80758182

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride?
The IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride (CID 87400674) is N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride is Nc1cccc(CNc2nc(Cl)ncc2Cl)c1.[Cl-].[H+].
What is the InChIKey of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride?
The InChIKey is AQHCKDVQKVGDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4.ClH/c12-9-6-16-11(13)17-10(9)15-5-7-2-1-3-8(14)4-7;/h1-4,6H,5,14H2,(H,15,16,17);1H.
What are the key properties of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride?
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride has a molecular weight of 305.60 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride is sourced from PubChem (CID 87400674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).