N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine

C15H17ClFN3S — CID 77095534

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCCN(Cc1cnc(SC)nc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFN3S/c1-3-20(9-11-7-18-15(21-2)19-8-11)10-12-13(16)5-4-6-14(12)17/h4-8H,3,9-10H2,1-2H3
InChIKeyMQEAUEMIMZIAFC-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.01
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine (PubChem CID 77095534) has the molecular formula C15H17ClFN3S and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
PubChem CID77095534
Molecular FormulaC15H17ClFN3S
Molecular Weight325.84 g/mol
Exact Mass325.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
SMILESCCN(Cc1cnc(SC)nc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFN3S/c1-3-20(9-11-7-18-15(21-2)19-8-11)10-12-13(16)5-4-6-14(12)17/h4-8H,3,9-10H2,1-2H3
InChIKeyMQEAUEMIMZIAFC-UHFFFAOYSA-N
XLogP4.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylethanamine
CID 63387036
N-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)ethanamine
CID 86940190
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
CID 77097645
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-cyclopropylimidazol-2-yl)methyl]ethanamine
CID 91833064
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
CID 90121977
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 115776980
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylacetamide
CID 66567844
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid
CID 71223843

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine (CID 77095534) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine is CCN(Cc1cnc(SC)nc1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
The InChIKey is MQEAUEMIMZIAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3S/c1-3-20(9-11-7-18-15(21-2)19-8-11)10-12-13(16)5-4-6-14(12)17/h4-8H,3,9-10H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine has a molecular weight of 325.84 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 77095534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).