N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

C17H10ClF8N3S — CID 90102299

IUPACN-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESFc1ccc(-c2nc(Nc3cc(CCl)cc(S(F)(F)(F)(F)F)c3)ncc2F)c(F)c1
InChIInChI=1S/C17H10ClF8N3S/c18-7-9-3-11(6-12(4-9)30(22,23,24,25)26)28-17-27-8-15(21)16(29-17)13-2-1-10(19)5-14(13)20/h1-6,8H,7H2,(H,27,28,29)
InChIKeySMCKYHBGDIUBBX-UHFFFAOYSA-N
MW475.79 g/mol
LogP7.70
Rot. Bonds5

About N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (PubChem CID 90102299) has the molecular formula C17H10ClF8N3S and a molecular weight of 475.79 g/mol. Its IUPAC name is N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
PubChem CID90102299
Molecular FormulaC17H10ClF8N3S
Molecular Weight475.79 g/mol
Exact Mass475.02
IUPAC NameN-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESFc1ccc(-c2nc(Nc3cc(CCl)cc(S(F)(F)(F)(F)F)c3)ncc2F)c(F)c1
InChIInChI=1S/C17H10ClF8N3S/c18-7-9-3-11(6-12(4-9)30(22,23,24,25)26)28-17-27-8-15(21)16(29-17)13-2-1-10(19)5-14(13)20/h1-6,8H,7H2,(H,27,28,29)
InChIKeySMCKYHBGDIUBBX-UHFFFAOYSA-N
XLogP7.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.79
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123999097
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
CID 162568405
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
CID 123766690
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
CID 121284309
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
CID 145063645

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (CID 90102299) is N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is Fc1ccc(-c2nc(Nc3cc(CCl)cc(S(F)(F)(F)(F)F)c3)ncc2F)c(F)c1.
What is the InChIKey of N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is SMCKYHBGDIUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF8N3S/c18-7-9-3-11(6-12(4-9)30(22,23,24,25)26)28-17-27-8-15(21)16(29-17)13-2-1-10(19)5-14(13)20/h1-6,8H,7H2,(H,27,28,29).
What are the key properties of N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 475.79 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 90102299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).