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

C11H10Cl2N4 — CID 58467912

IUPACN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
SMILESNc1cccc(CNc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C11H10Cl2N4/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)
InChIKeyWSTKLLOSVLLRSR-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.98
Rot. Bonds3

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

N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine (PubChem CID 58467912) has the molecular formula C11H10Cl2N4 and a molecular weight of 269.14 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
PubChem CID58467912
Molecular FormulaC11H10Cl2N4
Molecular Weight269.14 g/mol
Exact Mass268.03
IUPAC NameN-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
SMILESNc1cccc(CNc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C11H10Cl2N4/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)
InChIKeyWSTKLLOSVLLRSR-UHFFFAOYSA-N
XLogP2.98
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine (CID 58467912) is N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine is Nc1cccc(CNc2nc(Cl)ncc2Cl)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine?
The InChIKey is WSTKLLOSVLLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4/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).
What are the key properties of N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine?
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine has a molecular weight of 269.14 g/mol, XLogP of 2.98, 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 is sourced from PubChem (CID 58467912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).