N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine

C14H16FN3S — CID 133404171

IUPACN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine
SMILESCSCc1cc(F)ccc1CNc1ncc(C)cn1
InChIInChI=1S/C14H16FN3S/c1-10-6-16-14(17-7-10)18-8-11-3-4-13(15)5-12(11)9-19-2/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyPLQRIFKUOGDKKT-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.40
Rot. Bonds5

About N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine

N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine (PubChem CID 133404171) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine
PubChem CID133404171
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC NameN-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine
SMILESCSCc1cc(F)ccc1CNc1ncc(C)cn1
InChIInChI=1S/C14H16FN3S/c1-10-6-16-14(17-7-10)18-8-11-3-4-13(15)5-12(11)9-19-2/h3-7H,8-9H2,1-2H3,(H,16,17,18)
InChIKeyPLQRIFKUOGDKKT-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylpyrimidin-4-amine
CID 133472316
N-[(2-ethylphenyl)methyl]-5-methylpyrimidin-2-amine
CID 64693238
N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine
CID 71855436
4-fluoro-2-(methylsulfanylmethyl)benzenethiol
CID 123278102
[4-fluoro-2-(methylsulfanylmethyl)phenyl]hydrazine
CID 129156350
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 154750113
1-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 97055340
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 167876967
4-N-[(2,4-difluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80821596
N-[(2,4-difluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 103825883
3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-3-ylethyl)urea
CID 71972562
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine?
The IUPAC name of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine (CID 133404171) is N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine is CSCc1cc(F)ccc1CNc1ncc(C)cn1.
What is the InChIKey of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine?
The InChIKey is PLQRIFKUOGDKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-10-6-16-14(17-7-10)18-8-11-3-4-13(15)5-12(11)9-19-2/h3-7H,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine?
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine has a molecular weight of 277.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 133404171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).