2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

C17H10F6N4O2S — CID 163290516

IUPAC2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C17H10F6N4O2S/c1-30(28,29)17-26-13(24-7-2-9(18)15(22)10(19)3-7)6-14(27-17)25-8-4-11(20)16(23)12(21)5-8/h2-6H,1H3,(H2,24,25,26,27)
InChIKeyFNQATZCTMBEYEE-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.20
Rot. Bonds5

About 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 163290516) has the molecular formula C17H10F6N4O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID163290516
Molecular FormulaC17H10F6N4O2S
Molecular Weight448.35 g/mol
Exact Mass448.04
IUPAC Name2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C17H10F6N4O2S/c1-30(28,29)17-26-13(24-7-2-9(18)15(22)10(19)3-7)6-14(27-17)25-8-4-11(20)16(23)12(21)5-8/h2-6H,1H3,(H2,24,25,26,27)
InChIKeyFNQATZCTMBEYEE-UHFFFAOYSA-N
XLogP4.20
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N4-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290502
2-methylsulfonyl-N6-(4-piperidyl)-N4-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 163290512
2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 163290531
N4-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290533
N4,N6-bis(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290541
(4-Fluorophenyl)(2-methylthio-6-phenylpyrimidin-4-yl)amine
CID 16014881
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
CID 164612269
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164612270
4-N-(4-aminocyclohexyl)-6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164613391
4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 164627060
N4,N6-bis(4-fluorophenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290536
6-(4-amino-1-piperidyl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 163290527

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (CID 163290516) is 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is FNQATZCTMBEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O2S/c1-30(28,29)17-26-13(24-7-2-9(18)15(22)10(19)3-7)6-14(27-17)25-8-4-11(20)16(23)12(21)5-8/h2-6H,1H3,(H2,24,25,26,27).
What are the key properties of 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 448.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 163290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).