2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride

C18H15ClF3N5O2S — CID 145421202

IUPAC2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(Cl)nc(C(F)(F)c2ccccc2)nc1N(N)Cc1ccccc1S(=O)(=O)F
InChIInChI=1S/C18H15ClF3N5O2S/c19-15-14(23)16(26-17(25-15)18(20,21)12-7-2-1-3-8-12)27(24)10-11-6-4-5-9-13(11)30(22,28)29/h1-9H,10,23-24H2
InChIKeyHTYNPQVVROCEAH-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.39
Rot. Bonds6

About 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride

2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 145421202) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
PubChem CID145421202
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride
SMILESNc1c(Cl)nc(C(F)(F)c2ccccc2)nc1N(N)Cc1ccccc1S(=O)(=O)F
InChIInChI=1S/C18H15ClF3N5O2S/c19-15-14(23)16(26-17(25-15)18(20,21)12-7-2-1-3-8-12)27(24)10-11-6-4-5-9-13(11)30(22,28)29/h1-9H,10,23-24H2
InChIKeyHTYNPQVVROCEAH-UHFFFAOYSA-N
XLogP3.39
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The IUPAC name of 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride (CID 145421202) is 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is Nc1c(Cl)nc(C(F)(F)c2ccccc2)nc1N(N)Cc1ccccc1S(=O)(=O)F.
What is the InChIKey of 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
The InChIKey is HTYNPQVVROCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c19-15-14(23)16(26-17(25-15)18(20,21)12-7-2-1-3-8-12)27(24)10-11-6-4-5-9-13(11)30(22,28)29/h1-9H,10,23-24H2.
What are the key properties of 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride?
2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 457.87 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[5-amino-6-chloro-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]amino]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 145421202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).