4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine

C20H19BrF3N5O3S — CID 162043465

IUPAC4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3cc(C)cc(Br)n3)ncn2)c1
InChIInChI=1S/C20H19BrF3N5O3S/c1-3-33(30,31)13-4-5-15(32-10-20(22,23)24)14(8-13)27-17-9-18(26-11-25-17)29-19-7-12(2)6-16(21)28-19/h4-9,11H,3,10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyYXOWLLRHCICVGH-UHFFFAOYSA-N
MW546.37 g/mol
LogP5.16
Rot. Bonds8

About 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 162043465) has the molecular formula C20H19BrF3N5O3S and a molecular weight of 546.37 g/mol. Its IUPAC name is 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID162043465
Molecular FormulaC20H19BrF3N5O3S
Molecular Weight546.37 g/mol
Exact Mass545.03
IUPAC Name4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3cc(C)cc(Br)n3)ncn2)c1
InChIInChI=1S/C20H19BrF3N5O3S/c1-3-33(30,31)13-4-5-15(32-10-20(22,23)24)14(8-13)27-17-9-18(26-11-25-17)29-19-7-12(2)6-16(21)28-19/h4-9,11H,3,10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyYXOWLLRHCICVGH-UHFFFAOYSA-N
XLogP5.16
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306940
6-[[6-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]pyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 158062441
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(5-propan-2-yl-2-pyridinyl)pyrimidine-4,6-diamine
CID 158566706
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 71139141
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 53330214
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627
4-N-(5-ethylsulfonyl-2-methylsulfanylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-(5-ethylsulfonyl-2-methylsulfonylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 158853708
4-N-(2-chloro-5-ethylsulfonylphenyl)-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine
CID 147755411
5-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-2-(fluoromethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 67324418
[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306790
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine (CID 162043465) is 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine is CCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3cc(C)cc(Br)n3)ncn2)c1.
What is the InChIKey of 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is YXOWLLRHCICVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N5O3S/c1-3-33(30,31)13-4-5-15(32-10-20(22,23)24)14(8-13)27-17-9-18(26-11-25-17)29-19-7-12(2)6-16(21)28-19/h4-9,11H,3,10H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 546.37 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-bromo-4-methyl-2-pyridinyl)-6-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 162043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).