N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

C14H16ClN3OS — CID 63804632

IUPACN-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1Sc1ncccn1
InChIInChI=1S/C14H16ClN3OS/c1-19-9-8-16-10-11-12(15)4-2-5-13(11)20-14-17-6-3-7-18-14/h2-7,16H,8-10H2,1H3
InChIKeyUXCDULCBMANSBH-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.02
Rot. Bonds7

About N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (PubChem CID 63804632) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
PubChem CID63804632
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1Sc1ncccn1
InChIInChI=1S/C14H16ClN3OS/c1-19-9-8-16-10-11-12(15)4-2-5-13(11)20-14-17-6-3-7-18-14/h2-7,16H,8-10H2,1H3
InChIKeyUXCDULCBMANSBH-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.02
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-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (CID 63804632) is N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is COCCNCc1c(Cl)cccc1Sc1ncccn1.
What is the InChIKey of N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is UXCDULCBMANSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-19-9-8-16-10-11-12(15)4-2-5-13(11)20-14-17-6-3-7-18-14/h2-7,16H,8-10H2,1H3.
What are the key properties of N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 309.82 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63804632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).