N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide

C19H19ClFN5O2S — CID 175308490

IUPACN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCN(F)S(=O)(=O)c2ccccc2)nc(N)n1
InChIInChI=1S/C19H19ClFN5O2S/c1-13-15(8-5-9-16(13)20)17-12-18(25-19(22)24-17)23-10-11-26(21)29(27,28)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H3,22,23,24,25)
InChIKeyPKBZSLNXJMERDD-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.67
Rot. Bonds7

About N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide

N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide (PubChem CID 175308490) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide
PubChem CID175308490
Molecular FormulaC19H19ClFN5O2S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC NameN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCN(F)S(=O)(=O)c2ccccc2)nc(N)n1
InChIInChI=1S/C19H19ClFN5O2S/c1-13-15(8-5-9-16(13)20)17-12-18(25-19(22)24-17)23-10-11-26(21)29(27,28)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H3,22,23,24,25)
InChIKeyPKBZSLNXJMERDD-UHFFFAOYSA-N
XLogP3.67
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diaminopyrimidine derivative, 12a
CID 11430392
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-chlorobenzenesulfonamide
CID 44814589
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-4-methylbenzenesulfonamide
CID 44814952
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chloro-2-methylbenzenesulfonamide
CID 50898538
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-chlorobenzenesulfonamide
CID 52942018
N-[6-(3,4-dichlorophenyl)-4-pyrimidinyl]benzenesulfonamide
CID 71292547
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-5-chloronaphthalene-1-sulfonamide
CID 118987448
(4-Chloro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353969
4-(2-(2-(4-Chlorophenethylamino)quinazolin-4-ylamino)ethyl)benzenesulfonamide
CID 54584003
N-[6-benzyl-2-(2-phenylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4-chlorobenzenesulfonamide
CID 44814590
US11174268, Example 206
CID 134585172
US11174268, Example 275
CID 134585279

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide (CID 175308490) is N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide is Cc1c(Cl)cccc1-c1cc(NCCN(F)S(=O)(=O)c2ccccc2)nc(N)n1.
What is the InChIKey of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide?
The InChIKey is PKBZSLNXJMERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-13-15(8-5-9-16(13)20)17-12-18(25-19(22)24-17)23-10-11-26(21)29(27,28)14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H3,22,23,24,25).
What are the key properties of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide?
N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide has a molecular weight of 435.91 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide is sourced from PubChem (CID 175308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).