4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine

C16H17ClN6O — CID 146475044

IUPAC4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
SMILESCc1ccc(-c2nc(N)nc(NCc3cccc(CCl)n3)c2N)o1
InChIInChI=1S/C16H17ClN6O/c1-9-5-6-12(24-9)14-13(18)15(23-16(19)22-14)20-8-11-4-2-3-10(7-17)21-11/h2-6H,7-8,18H2,1H3,(H3,19,20,22,23)
InChIKeyZOZXLINBSJYBOR-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.96
Rot. Bonds5

About 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine

4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine (PubChem CID 146475044) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
PubChem CID146475044
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine
SMILESCc1ccc(-c2nc(N)nc(NCc3cccc(CCl)n3)c2N)o1
InChIInChI=1S/C16H17ClN6O/c1-9-5-6-12(24-9)14-13(18)15(23-16(19)22-14)20-8-11-4-2-3-10(7-17)21-11/h2-6H,7-8,18H2,1H3,(H3,19,20,22,23)
InChIKeyZOZXLINBSJYBOR-UHFFFAOYSA-N
XLogP2.96
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine 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 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine (CID 146475044) is 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine is Cc1ccc(-c2nc(N)nc(NCc3cccc(CCl)n3)c2N)o1.
What is the InChIKey of 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
The InChIKey is ZOZXLINBSJYBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9-5-6-12(24-9)14-13(18)15(23-16(19)22-14)20-8-11-4-2-3-10(7-17)21-11/h2-6H,7-8,18H2,1H3,(H3,19,20,22,23).
What are the key properties of 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine?
4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine has a molecular weight of 344.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[6-(chloromethyl)-2-pyridinyl]methyl]-6-(5-methylfuran-2-yl)pyrimidine-2,4,5-triamine is sourced from PubChem (CID 146475044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).