N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine

C19H18ClFN4OS — CID 11553210

IUPACN-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NCCc3c(F)cccc3Cl)nc(SC)n2)cn1
InChIInChI=1S/C19H18ClFN4OS/c1-26-18-7-6-12(11-23-18)16-10-17(25-19(24-16)27-2)22-9-8-13-14(20)4-3-5-15(13)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,24,25)
InChIKeyQJLYXAZELRWYMO-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine

N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 11553210) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID11553210
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCOc1ccc(-c2cc(NCCc3c(F)cccc3Cl)nc(SC)n2)cn1
InChIInChI=1S/C19H18ClFN4OS/c1-26-18-7-6-12(11-23-18)16-10-17(25-19(24-16)27-2)22-9-8-13-14(20)4-3-5-15(13)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,24,25)
InChIKeyQJLYXAZELRWYMO-UHFFFAOYSA-N
XLogP4.72
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine (CID 11553210) is N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine is COc1ccc(-c2cc(NCCc3c(F)cccc3Cl)nc(SC)n2)cn1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is QJLYXAZELRWYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-26-18-7-6-12(11-23-18)16-10-17(25-19(24-16)27-2)22-9-8-13-14(20)4-3-5-15(13)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,24,25).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine?
N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 404.90 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)ethyl]-6-(6-methoxy-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 11553210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).