N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine

C17H20N4O2S — CID 96996184

IUPACN-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-13(20-21-17-18-11-4-12-19-17)14-7-9-16(10-8-14)24(22,23)15-5-2-3-6-15/h4,7-12,15H,2-3,5-6H2,1H3,(H,18,19,21)/b20-13+
InChIKeyCFYJYYWBCGEACR-DEDYPNTBSA-N
MW344.44 g/mol
LogP3.03
Rot. Bonds5

About N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine

N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine (PubChem CID 96996184) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
PubChem CID96996184
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-13(20-21-17-18-11-4-12-19-17)14-7-9-16(10-8-14)24(22,23)15-5-2-3-6-15/h4,7-12,15H,2-3,5-6H2,1H3,(H,18,19,21)/b20-13+
InChIKeyCFYJYYWBCGEACR-DEDYPNTBSA-N
XLogP3.03
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine (CID 96996184) is N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine is C/C(=N\Nc1ncccn1)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
The InChIKey is CFYJYYWBCGEACR-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-13(20-21-17-18-11-4-12-19-17)14-7-9-16(10-8-14)24(22,23)15-5-2-3-6-15/h4,7-12,15H,2-3,5-6H2,1H3,(H,18,19,21)/b20-13+.
What are the key properties of N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine?
N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine has a molecular weight of 344.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 96996184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).