N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C18H17ClFN3OS — CID 6498246

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESFc1ccc(-c2ccc(CNCCCSc3ncccn3)o2)cc1Cl
InChIInChI=1S/C18H17ClFN3OS/c19-15-11-13(3-5-16(15)20)17-6-4-14(24-17)12-21-7-2-10-25-18-22-8-1-9-23-18/h1,3-6,8-9,11,21H,2,7,10,12H2
InChIKeyWRMNFZWILDEZSA-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.80
Rot. Bonds8

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498246) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498246
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESFc1ccc(-c2ccc(CNCCCSc3ncccn3)o2)cc1Cl
InChIInChI=1S/C18H17ClFN3OS/c19-15-11-13(3-5-16(15)20)17-6-4-14(24-17)12-21-7-2-10-25-18-22-8-1-9-23-18/h1,3-6,8-9,11,21H,2,7,10,12H2
InChIKeyWRMNFZWILDEZSA-UHFFFAOYSA-N
XLogP4.80
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine 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-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498246) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is Fc1ccc(-c2ccc(CNCCCSc3ncccn3)o2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is WRMNFZWILDEZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c19-15-11-13(3-5-16(15)20)17-6-4-14(24-17)12-21-7-2-10-25-18-22-8-1-9-23-18/h1,3-6,8-9,11,21H,2,7,10,12H2.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 377.87 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).