N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

C14H16Cl2FN3S — CID 17123331

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1CNCCCSc1ncccn1
InChIInChI=1S/C14H15ClFN3S.ClH/c15-12-4-1-5-13(16)11(12)10-17-6-3-9-20-14-18-7-2-8-19-14;/h1-2,4-5,7-8,17H,3,6,9-10H2;1H
InChIKeyRCPXYGGTHFQNAK-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.96
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 17123331) has the molecular formula C14H16Cl2FN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID17123331
Molecular FormulaC14H16Cl2FN3S
Molecular Weight348.27 g/mol
Exact Mass347.04
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1CNCCCSc1ncccn1
InChIInChI=1S/C14H15ClFN3S.ClH/c15-12-4-1-5-13(16)11(12)10-17-6-3-9-20-14-18-7-2-8-19-14;/h1-2,4-5,7-8,17H,3,6,9-10H2;1H
InChIKeyRCPXYGGTHFQNAK-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 17123331) is N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is Cl.Fc1cccc(Cl)c1CNCCCSc1ncccn1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is RCPXYGGTHFQNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3S.ClH/c15-12-4-1-5-13(16)11(12)10-17-6-3-9-20-14-18-7-2-8-19-14;/h1-2,4-5,7-8,17H,3,6,9-10H2;1H.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 348.27 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).