N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C16H20ClN3OS — CID 6498226

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1ncccn1
InChIInChI=1S/C16H20ClN3OS/c1-2-21-15-6-5-14(17)11-13(15)12-18-7-4-10-22-16-19-8-3-9-20-16/h3,5-6,8-9,11,18H,2,4,7,10,12H2,1H3
InChIKeyGMCMCQKLGMYYMI-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.80
Rot. Bonds9

About N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498226) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498226
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1ncccn1
InChIInChI=1S/C16H20ClN3OS/c1-2-21-15-6-5-14(17)11-13(15)12-18-7-4-10-22-16-19-8-3-9-20-16/h3,5-6,8-9,11,18H,2,4,7,10,12H2,1H3
InChIKeyGMCMCQKLGMYYMI-UHFFFAOYSA-N
XLogP3.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498226) is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is CCOc1ccc(Cl)cc1CNCCCSc1ncccn1.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is GMCMCQKLGMYYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-2-21-15-6-5-14(17)11-13(15)12-18-7-4-10-22-16-19-8-3-9-20-16/h3,5-6,8-9,11,18H,2,4,7,10,12H2,1H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 337.88 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).