2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C12H11F3N4OS — CID 80768573

IUPAC2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H11F3N4OS/c1-21-11-18-9(16)6-10(19-11)17-7-4-2-3-5-8(7)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyGHZOTCVJFKRYQG-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.42
Rot. Bonds4

About 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 80768573) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID80768573
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C12H11F3N4OS/c1-21-11-18-9(16)6-10(19-11)17-7-4-2-3-5-8(7)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyGHZOTCVJFKRYQG-UHFFFAOYSA-N
XLogP3.42
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-iodophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80763261
4-N-(2-ethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761502
2-N,6-dimethyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80768669
4-N-(2-methoxyphenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770018
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine
CID 80760061
4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80852329
4-N,4-N-dimethyl-6-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 122282065
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713041
6-chloro-4-N-methyl-2-N-[2-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 80768863
1-N-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106761138

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 80768573) is 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is CSc1nc(N)cc(Nc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is GHZOTCVJFKRYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-21-11-18-9(16)6-10(19-11)17-7-4-2-3-5-8(7)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19).
What are the key properties of 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 316.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80768573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).